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

• ChemBase编号: 580517
• 分子式: C28H31N5OS
• 平均质量: 485.64364
• 单一同位素质量: 485.22493164
• SMILES: n1(c(CN2CCC(C(N(C(=O)c3cscc3)C)Cc3ccccc3)CC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccn1c1ncccn1)Cc1ccccc1)C)c1ccsc1
• InChI: InChI=1S/C28H31N5OS/c1-31(27(34)24-12-18-35-21-24)26(19-22-7-3-2-4-8-22)23-10-16-32(17-11-23)20-25-9-5-15-33(25)28-29-13-6-14-30-28/h2-9,12-15,18,21,23,26H,10-11,16-17,19-20H2,1H3
• InChIKey: LAMAGRJRBXDLDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2927766
• LogD (pH = 7.4): 4.0662475
• Log P: 4.973257
• 摩尔折射率: 152.1953 cm^3
• 极化性: 53.909016 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.2
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8