(3R,4R)-4-cyclopropyl-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-3-methylpiperidin-4-ol

• ChemBase编号: 674765
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C20H28N2O/c1-13-4-7-18-17(10-13)15(3)19(21-18)12-22-9-8-20(23,14(2)11-22)16-5-6-16/h4,7,10,14,16,21,23H,5-6,8-9,11-12H2,1-3H3/t14-,20+/m1/s1
• InChIKey: BSXXQHAVPCHBGH-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.280268
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.23578893
• LogD (pH = 7.4): 1.8041731
• Log P: 3.4619777
• 摩尔折射率: 95.6194 cm^3
• 极化性: 38.21993 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: 3.15
• LOG S: -3.16
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3