N-butyl-4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidine-1-carboxamide

• ChemBase编号: 663676
• 分子式: C16H31N3O3
• 平均质量: 313.43564
• 单一同位素质量: 313.23654187
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCCOC)NCCCC
• Canonical SMILES: CCCCNC(=O)N1CCC(CC1)CCC(=O)NCCOC
• InChI: InChI=1S/C16H31N3O3/c1-3-4-9-18-16(21)19-11-7-14(8-12-19)5-6-15(20)17-10-13-22-2/h14H,3-13H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: SQJATLYFRQLWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidine-1-carboxamide
• IUPAC传统名: N-butyl-4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidine-1-carboxamide
• 别名: N-butyl-4-{3-[(2-methoxyethyl)amino]-3-oxopropyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.286062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.70713174
• LogD (pH = 7.4): 0.7071321
• Log P: 0.7071321
• 摩尔折射率: 87.0267 cm^3
• 极化性: 33.73711 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.51
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6