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

• ChemBase编号: 634783
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCCc2ccccc2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCCc1ccccc1)NC1CC1
• InChI: InChI=1S/C23H35N3O/c27-23(24-21-10-11-21)20-9-5-15-26(18-20)22-12-16-25(17-13-22)14-4-8-19-6-2-1-3-7-19/h1-3,6-7,20-22H,4-5,8-18H2,(H,24,27)
• InChIKey: AQRHFEIHZBEDAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.870697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7833426
• LogD (pH = 7.4): -0.33940464
• Log P: 2.7859948
• 摩尔折射率: 111.5658 cm^3
• 极化性: 43.654793 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: 2.61
• LOG S: -3.4
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7