[(3R,4R)-1-[1-(2-chlorophenyl)piperidin-4-yl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 450908
• 分子式: C19H30ClN3O
• 平均质量: 351.914
• 单一同位素质量: 351.20774028
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)C1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C19H30ClN3O/c1-21(2)11-15-12-23(13-16(15)14-24)17-7-9-22(10-8-17)19-6-4-3-5-18(19)20/h3-6,15-17,24H,7-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: XGWRVRYVUAHVLY-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0234575
• LogD (pH = 7.4): -1.6034423
• Log P: 1.7663864
• 摩尔折射率: 102.6133 cm^3
• 极化性: 39.48888 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: 2.44
• LOG S: -2.84
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5