(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 460630
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H27N3O2/c1-14-12-21(10-8-18(14,22)9-11-23-3)13-17-19-15-6-4-5-7-16(15)20(17)2/h4-7,14,22H,8-13H2,1-3H3/t14-,18-/m1/s1
• InChIKey: UAOHYTOTACUIOH-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8208505
• LogD (pH = 7.4): 0.8393369
• Log P: 1.2318794
• 摩尔折射率: 91.6741 cm^3
• 极化性: 36.938885 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.12
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5