N-[4-(1H-indol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 341569
• 分子式: C25H26N4OS
• 平均质量: 430.56514
• 单一同位素质量: 430.18273247
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)C2CCN(Cc3sc(nc3)C)CC2)cc1
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H26N4OS/c1-17-26-15-22(31-17)16-29-12-10-19(11-13-29)25(30)27-21-8-6-18(7-9-21)24-14-20-4-2-3-5-23(20)28-24/h2-9,14-15,19,28H,10-13,16H2,1H3,(H,27,30)
• InChIKey: RONZUYBYOBKPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-indol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(1H-indol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(1H-indol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.919113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4111607
• LogD (pH = 7.4): 3.1844747
• Log P: 4.0023403
• 摩尔折射率: 126.7933 cm^3
• 极化性: 50.53295 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.94
• LOG S: -6.42
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5