N-benzyl-1-(1-propanoylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 542497
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(CC(C(=O)NCc2ccccc2)CCC1)C1CCN(C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-2-20(25)23-13-10-19(11-14-23)24-12-6-9-18(16-24)21(26)22-15-17-7-4-3-5-8-17/h3-5,7-8,18-19H,2,6,9-16H2,1H3,(H,22,26)
• InChIKey: QPKPZWHTPBHGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(1-propanoylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(1-propanoylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-benzyl-1'-propionyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.617259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8782482
• LogD (pH = 7.4): -0.61773354
• Log P: 1.5146304
• 摩尔折射率: 103.8967 cm^3
• 极化性: 40.434986 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.79
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4