(3R,4R)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-cyclopropyl-3-methylpiperidin-4-ol

• ChemBase编号: 603257
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2cnc(nc2)c2ccc(cc2)Cl)CC1)C)O
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C20H24ClN3O/c1-14-12-24(9-8-20(14,25)17-4-5-17)13-15-10-22-19(23-11-15)16-2-6-18(21)7-3-16/h2-3,6-7,10-11,14,17,25H,4-5,8-9,12-13H2,1H3/t14-,20+/m1/s1
• InChIKey: LXGDLTLFOUPLJZ-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-cyclopropyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-cyclopropyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-cyclopropyl-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43834183
• LogD (pH = 7.4): 2.2254047
• Log P: 3.2757206
• 摩尔折射率: 111.4532 cm^3
• 极化性: 39.78021 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.51
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4