1-(4-chloro-1-methyl-1H-indole-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 316035
• 分子式: C16H19ClN2O3
• 平均质量: 322.78666
• 单一同位素质量: 322.10842016
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C16H19ClN2O3/c1-18-13-4-2-3-12(17)11(13)9-14(18)15(21)19-7-5-16(22,10-20)6-8-19/h2-4,9,20,22H,5-8,10H2,1H3
• InChIKey: PXJKVIDEVQAPQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-methyl-1H-indole-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-(4-chloro-1-methylindole-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-[(4-chloro-1-methyl-1H-indol-2-yl)carbonyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6694483
• LogD (pH = 7.4): 0.6694482
• Log P: 0.6694484
• 摩尔折射率: 85.5015 cm^3
• 极化性: 33.579906 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.8
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2