{1-[1-(4-chloro-1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 563270
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-23-19-6-2-5-18(22)17(19)12-20(23)21(27)25-9-3-4-16(13-25)24-10-7-15(14-26)8-11-24/h2,5-6,12,15-16,26H,3-4,7-11,13-14H2,1H3
• InChIKey: YAIFTRDDJXMSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-chloro-1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(4-chloro-1-methylindole-2-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: {1'-[(4-chloro-1-methyl-1H-indol-2-yl)carbonyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5392664
• LogD (pH = 7.4): 1.2015721
• Log P: 2.3805914
• 摩尔折射率: 109.3679 cm^3
• 极化性: 42.949497 Å^3
• 极化表面积: 48.71 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.15
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 3