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

• ChemBase编号: 719973
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H35N3O/c1-2-23-22(26)20-10-17-25(18-11-20)21-12-15-24(16-13-21)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,20-21H,2,6,9-18H2,1H3,(H,23,26)
• InChIKey: FBORVWPYJWUHBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.065882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9693494
• LogD (pH = 7.4): -0.45176724
• Log P: 2.5213306
• 摩尔折射率: 109.2572 cm^3
• 极化性: 42.54546 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.1
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6