(2S)-1-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 586386
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: N1(C(=O)C2CCN(C3CCN(CC3)CCCc3ccccc3)CC2)[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H38N4O2/c26-24(30)23-9-5-15-29(23)25(31)21-10-18-28(19-11-21)22-12-16-27(17-13-22)14-4-8-20-6-2-1-3-7-20/h1-3,6-7,21-23H,4-5,8-19H2,(H2,26,30)/t23-/m0/s1
• InChIKey: YOCGWYKWRYAHOH-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}pyrrolidine-2-carboxamide
• 别名: 1-{[1'-(3-phenylpropyl)-1,4'-bipiperidin-4-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.91606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7886667
• LogD (pH = 7.4): -1.2376608
• Log P: 1.6769933
• 摩尔折射率: 124.5984 cm^3
• 极化性: 48.52761 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.27
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 7