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

• ChemBase编号: 862455
• 分子式: C33H32N2O4S
• 平均质量: 552.68318
• 单一同位素质量: 552.20827851
• SMILES: N1(C(=O)COc2c(cc(c3cc4c(OCO4)cc3)cc2)CN(Cc2sccc2)C)CC=C(CC1)c1ccccc1
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCC(=CC1)c1ccccc1)c1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C33H32N2O4S/c1-34(21-29-8-5-17-40-29)20-28-18-26(27-10-12-31-32(19-27)39-23-38-31)9-11-30(28)37-22-33(36)35-15-13-25(14-16-35)24-6-3-2-4-7-24/h2-13,17-19H,14-16,20-23H2,1H3
• InChIKey: BRBBZXARKQYRNO-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-phenyl-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-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
• 别名: 1-{5-(1,3-benzodioxol-5-yl)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)ethoxy]phenyl}-N-methyl-N-(2-thienylmethyl)methanamine

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): 3.525509
• LogD (pH = 7.4): 5.283229
• Log P: 5.943428
• 摩尔折射率: 158.6513 cm^3
• 极化性: 62.51126 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: 5.79
• LOG S: -6.14
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9