N-methyl-N-[2-phenyl-1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]thiophene-3-carboxamide

• ChemBase编号: 423945
• 分子式: C29H32N4OS
• 平均质量: 484.65558
• 单一同位素质量: 484.22968266
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(Cc2n(ccc2)c2cnccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccn1c1cccnc1)Cc1ccccc1)C)c1ccsc1
• InChI: InChI=1S/C29H32N4OS/c1-31(29(34)25-13-18-35-22-25)28(19-23-7-3-2-4-8-23)24-11-16-32(17-12-24)21-27-10-6-15-33(27)26-9-5-14-30-20-26/h2-10,13-15,18,20,22,24,28H,11-12,16-17,19,21H2,1H3
• InChIKey: ZAPBZAUQHHUFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-phenyl-1-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-phenyl-1-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]thiophene-3-carboxamide
• 别名: N-methyl-N-[2-phenyl-1-(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)ethyl]-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0523927
• LogD (pH = 7.4): 3.9217627
• Log P: 5.000309
• 摩尔折射率: 153.4281 cm^3
• 极化性: 55.485195 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.1
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8