[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 794354
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)C1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H33N3O/c1-16-4-6-19(7-5-16)22-10-8-20(9-11-22)23-13-17(12-21(2)3)18(14-23)15-24/h4-7,17-18,20,24H,8-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: AHWZUVVCYYGSHR-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1550765
• LogD (pH = 7.4): -1.7761424
• Log P: 1.675763
• 摩尔折射率: 102.8497 cm^3
• 极化性: 39.407703 Å^3
• 极化表面积: 29.95 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.27
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5