N-(cyclopropylmethyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 714992
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCC2CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NCC1CC1
• InChI: InChI=1S/C24H37N3O/c28-24(25-19-21-8-9-21)22-10-17-27(18-11-22)23-12-15-26(16-13-23)14-4-7-20-5-2-1-3-6-20/h1-3,5-6,21-23H,4,7-19H2,(H,25,28)
• InChIKey: JMWQBKONBNDEPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.00028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5455801
• LogD (pH = 7.4): -0.027997915
• Log P: 2.9451
• 摩尔折射率: 116.4506 cm^3
• 极化性: 45.499958 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.82
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8