6-chloro-1-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide

• ChemBase编号: 720454
• 分子式: C20H26ClN3OS
• 平均质量: 391.95794
• 单一同位素质量: 391.14851115
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(c2)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H26ClN3OS/c1-23-18-13-15(21)3-2-14(18)12-19(23)20(25)22-16-4-8-24(9-5-16)17-6-10-26-11-7-17/h2-3,12-13,16-17H,4-11H2,1H3,(H,22,25)
• InChIKey: HVBXNVSOJYCGMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-1-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 6-chloro-1-methyl-N-[1-(thian-4-yl)piperidin-4-yl]indole-2-carboxamide
• 别名: 6-chloro-1-methyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.998111
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.59536904
• LogD (pH = 7.4): 0.73590463
• Log P: 2.7735124
• 摩尔折射率: 110.6028 cm^3
• 极化性: 43.542492 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.29
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3