1-(1-methylpiperidin-4-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 816959
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(CC(C(=O)NCCCc2ccccc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-23-15-11-20(12-16-23)24-14-6-10-19(17-24)21(25)22-13-5-9-18-7-3-2-4-8-18/h2-4,7-8,19-20H,5-6,9-17H2,1H3,(H,22,25)
• InChIKey: DMDWIRRCQVMVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: 1'-methyl-N-(3-phenylpropyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.175673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8062453
• LogD (pH = 7.4): -0.63871217
• Log P: 2.32043
• 摩尔折射率: 104.3546 cm^3
• 极化性: 40.77778 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.11
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6