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

• ChemBase编号: 397273
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c2c(OC)cccc2)ncc(CN2C[C@H]([C@@](CC2)(CCOC)O)C)cn1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cnc(nc1)c1ccccc1OC
• InChI: InChI=1S/C21H29N3O3/c1-16-14-24(10-8-21(16,25)9-11-26-2)15-17-12-22-20(23-13-17)18-6-4-5-7-19(18)27-3/h4-7,12-13,16,25H,8-11,14-15H2,1-3H3/t16-,21-/m1/s1
• InChIKey: NXLQHFWTZJCDCX-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9307573
• LogD (pH = 7.4): 0.85950965
• Log P: 1.7159786
• 摩尔折射率: 117.0785 cm^3
• 极化性: 41.857903 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.95
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 7