N-butyl-3-methyl-3-phenylpiperidine-1-carboxamide

• ChemBase编号: 351340
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(C(=O)NCCCC)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C17H26N2O/c1-3-4-12-18-16(20)19-13-8-11-17(2,14-19)15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H,18,20)
• InChIKey: WVPUWLUACHXUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-methyl-3-phenylpiperidine-1-carboxamide
• IUPAC传统名: N-butyl-3-methyl-3-phenylpiperidine-1-carboxamide
• 别名: N-butyl-3-methyl-3-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.7903595
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3582366
• LogD (pH = 7.4): 3.358237
• Log P: 3.358237
• 摩尔折射率: 82.813 cm^3
• 极化性: 32.208862 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.05
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4