N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide

• ChemBase编号: 611074
• 分子式: C27H29FN2O3S
• 平均质量: 480.5941632
• 单一同位素质量: 480.18829202
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1ccccc1F)C)c1ccsc1
• InChI: InChI=1S/C27H29FN2O3S/c1-29(27(31)22-10-13-34-17-22)24(15-21-4-2-3-5-23(21)28)20-8-11-30(12-9-20)16-19-6-7-25-26(14-19)33-18-32-25/h2-7,10,13-14,17,20,24H,8-9,11-12,15-16,18H2,1H3
• InChIKey: WFINYORBWDCFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide
• 别名: N-[1-[1-(1,3-benzodioxol-5-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): 2.5243056
• LogD (pH = 7.4): 4.2971845
• Log P: 5.102397
• 摩尔折射率: 131.9384 cm^3
• 极化性: 50.509357 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.31
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7