6-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 739837
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cc2c(n1C)cc(cc2)Cl
• InChI: InChI=1S/C15H18ClN3O2/c1-19-12-7-10(16)3-2-9(12)6-13(19)15(21)18-11-4-5-17-8-14(11)20/h2-3,6-7,11,14,17,20H,4-5,8H2,1H3,(H,18,21)/t11-,14-/m1/s1
• InChIKey: INDWCDAPPBMQCO-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 6-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-methylindole-2-carboxamide
• 别名: 6-chloro-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.215357
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.3097415
• LogD (pH = 7.4): -1.1402805
• Log P: 0.84750956
• 摩尔折射率: 81.9521 cm^3
• 极化性: 32.624493 Å^3
• 极化表面积: 66.29 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: 3
• Log P: 0.51
• LOG S: -1.88
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2