1-[1-(3-phenylpropyl)piperidin-4-yl]-N-[(2S)-pyrrolidin-2-ylmethyl]piperidine-4-carboxamide

• ChemBase编号: 368667
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NC[C@H]2NCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NC[C@@H]1CCCN1
• InChI: InChI=1S/C25H40N4O/c30-25(27-20-23-9-4-14-26-23)22-10-18-29(19-11-22)24-12-16-28(17-13-24)15-5-8-21-6-2-1-3-7-21/h1-3,6-7,22-24,26H,4-5,8-20H2,(H,27,30)/t23-/m0/s1
• InChIKey: DWEZXJACRCSKPP-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-phenylpropyl)piperidin-4-yl]-N-[(2S)-pyrrolidin-2-ylmethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-phenylpropyl)piperidin-4-yl]-N-[(2S)-pyrrolidin-2-ylmethyl]piperidine-4-carboxamide
• 别名: 1'-(3-phenylpropyl)-N-[(2S)-pyrrolidin-2-ylmethyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.975649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.460516
• LogD (pH = 7.4): -3.607551
• Log P: 2.265684
• 摩尔折射率: 124.4442 cm^3
• 极化性: 48.86837 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.5
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8