2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy]-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase编号: 674479
• 分子式: C33H31FN2O4S
• 平均质量: 570.6736432
• 单一同位素质量: 570.1988567
• SMILES: N1(C(=O)COc2c(cc(c3cc4c(OCO4)cc3)cc2)CN(Cc2sccc2)C)CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCC(=CC1)c1ccc(cc1)F)c1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C33H31FN2O4S/c1-35(20-29-3-2-16-41-29)19-27-17-25(26-7-11-31-32(18-26)40-22-39-31)6-10-30(27)38-21-33(37)36-14-12-24(13-15-36)23-4-8-28(34)9-5-23/h2-12,16-18H,13-15,19-22H2,1H3
• InChIKey: MXNHNTWVKTXXMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy]-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• 别名: (5-(1,3-benzodioxol-5-yl)-2-{2-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethoxy}benzyl)methyl(2-thienylmethyl)amine

理论计算性质

JChem

• Acid pKa: 16.544964
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6682112
• LogD (pH = 7.4): 5.4259305
• Log P: 6.08613
• 摩尔折射率: 158.8677 cm^3
• 极化性: 62.141083 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.93
• LOG S: -6.52
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9