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

• ChemBase编号: 570640
• 分子式: C29H32N4OS
• 平均质量: 484.65558
• 单一同位素质量: 484.22968266
• SMILES: n1(c(CN2CCC(C(N(C(=O)c3sccc3)C)Cc3ccccc3)CC2)ccc1)c1ncccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)Cc1cccn1c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C29H32N4OS/c1-31(29(34)27-12-8-20-35-27)26(21-23-9-3-2-4-10-23)24-14-18-32(19-15-24)22-25-11-7-17-33(25)28-13-5-6-16-30-28/h2-13,16-17,20,24,26H,14-15,18-19,21-22H2,1H3
• InChIKey: YCHXGMGCHKJFGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9105878
• LogD (pH = 7.4): 4.6755257
• Log P: 5.7272058
• 摩尔折射率: 153.5257 cm^3
• 极化性: 54.806084 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: -5.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8