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

• ChemBase编号: 423573
• 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)c1cc(NC(=O)C2CN(Cc3sc(nc3)C)CCC2)ccc1
• Canonical SMILES: Cc1ncc(s1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H26N4OS/c1-17-26-14-22(31-17)16-29-11-5-8-20(15-29)25(30)27-21-9-4-7-18(12-21)24-13-19-6-2-3-10-23(19)28-24/h2-4,6-7,9-10,12-14,20,28H,5,8,11,15-16H2,1H3,(H,27,30)
• InChIKey: NPGLHCSJACYFTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.761556
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4075762
• LogD (pH = 7.4): 3.1768556
• Log P: 4.158248
• 摩尔折射率: 126.6393 cm^3
• 极化性: 50.53435 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: 4.74
• LOG S: -6.36
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5