1-[(2S)-2-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 770321
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: N1([C@H](C(=O)N2CCC(Cc3ccc(Cl)cc3)(CC2)CO)CCC1)C(=O)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN2O3/c1-15(25)23-10-2-3-18(23)19(26)22-11-8-20(14-24,9-12-22)13-16-4-6-17(21)7-5-16/h4-7,18,24H,2-3,8-14H2,1H3/t18-/m0/s1
• InChIKey: HXRGVRGWDSRCMU-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2S)-2-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}pyrrolidin-1-yl]ethanone
• 别名: [1-(1-acetyl-L-prolyl)-4-(4-chlorobenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• 摩尔折射率: 101.687 cm^3
• 极化性: 39.50013 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.094914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4922888
• LogD (pH = 7.4): 1.4922888
• Log P: 1.492289

Provided by Chembridge

• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.82