[(3R,4R)-1-[1-(2-chlorophenyl)piperidin-4-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 603437
• 分子式: C21H34ClN3O2
• 平均质量: 395.96656
• 单一同位素质量: 395.23395502
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)C1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C1CCN(CC1)c1ccccc1Cl)C
• InChI: InChI=1S/C21H34ClN3O2/c1-23(11-12-27-2)13-17-14-25(15-18(17)16-26)19-7-9-24(10-8-19)21-6-4-3-5-20(21)22/h3-6,17-19,26H,7-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: ZGCVXSVPFAWSMI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[1-(2-chlorophenyl)piperidin-4-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[1-(2-chlorophenyl)piperidin-4-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[1-(2-chlorophenyl)piperidin-4-yl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8485992
• LogD (pH = 7.4): -1.4063903
• Log P: 1.7194109
• 摩尔折射率: 113.6568 cm^3
• 极化性: 43.8651 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.45
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8