(3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase编号: 496541
• 分子式: C20H27ClN2O
• 平均质量: 346.89418
• 单一同位素质量: 346.18119117
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C20H27ClN2O/c1-13-11-23(10-9-20(13,24)15-5-3-6-15)12-18-14(2)16-7-4-8-17(21)19(16)22-18/h4,7-8,13,15,22,24H,3,5-6,9-12H2,1-2H3/t13-,20+/m1/s1
• InChIKey: ZNVNRWXYQWKOIK-XCLFUZPHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.263965
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.321017
• LogD (pH = 7.4): 3.0946138
• Log P: 3.9971695
• 摩尔折射率: 99.984 cm^3
• 极化性: 40.134937 Å^3
• 极化表面积: 39.26 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: 2
• Log P: 4.36
• LOG S: -4.45
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3