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

• ChemBase编号: 382702
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: C(=O)(N(CC)CC)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)CC
• InChI: InChI=1S/C24H39N3O/c1-3-26(4-2)24(28)22-12-19-27(20-13-22)23-14-17-25(18-15-23)16-8-11-21-9-6-5-7-10-21/h5-7,9-10,22-23H,3-4,8,11-20H2,1-2H3
• InChIKey: MPOTZEBYZNIIRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3638453
• LogD (pH = 7.4): 0.18715993
• Log P: 3.1018147
• 摩尔折射率: 118.9025 cm^3
• 极化性: 46.236397 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.42
• LOG S: -2.73
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6