N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide

• ChemBase编号: 604189
• 分子式: C28H31FN2O3S
• 平均质量: 494.6207432
• 单一同位素质量: 494.20394208
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)OCCO2)Cc1ccccc1F)C)c1ccsc1
• InChI: InChI=1S/C28H31FN2O3S/c1-30(28(32)23-10-15-35-19-23)25(17-22-4-2-3-5-24(22)29)21-8-11-31(12-9-21)18-20-6-7-26-27(16-20)34-14-13-33-26/h2-7,10,15-16,19,21,25H,8-9,11-14,17-18H2,1H3
• InChIKey: JXIHGOCQXWHACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide
• 别名: N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3829641
• LogD (pH = 7.4): 4.156811
• Log P: 4.992296
• 摩尔折射率: 137.1289 cm^3
• 极化性: 52.349724 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.09
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7