[(3R,4R)-1-[1-(3-chlorophenyl)piperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 677799
• 分子式: C21H32ClN3O
• 平均质量: 377.95128
• 单一同位素质量: 377.22339034
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)C1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H32ClN3O/c22-19-4-3-5-21(12-19)24-10-6-20(7-11-24)25-14-17(18(15-25)16-26)13-23-8-1-2-9-23/h3-5,12,17-18,20,26H,1-2,6-11,13-16H2/t17-,18-/m1/s1
• InChIKey: MAWCNJWJATUTLU-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8305445
• LogD (pH = 7.4): -1.4083581
• Log P: 2.1721838
• 摩尔折射率: 110.1543 cm^3
• 极化性: 42.440285 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: 3.14
• LOG S: -3.63
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5