N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 512177
• 分子式: C20H27N3OS2
• 平均质量: 389.57788
• 单一同位素质量: 389.1595545
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C2CSCCSC2)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C20H27N3OS2/c24-20(19-10-16-5-1-2-6-18(16)22-19)21-11-15-4-3-7-23(12-15)17-13-25-8-9-26-14-17/h1-2,5-6,10,15,17,22H,3-4,7-9,11-14H2,(H,21,24)
• InChIKey: RSAXLXPHFYLKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-{[1-(1,4-dithiepan-6-yl)-3-piperidinyl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.371017
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.759348
• LogD (pH = 7.4): 0.6995634
• Log P: 2.5488985
• 摩尔折射率: 113.5268 cm^3
• 极化性: 44.838383 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.08
• LOG S: -5.35
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4