N-butyl-1-(carbamoylmethyl)-N-(4-hydroxybutyl)piperidine-3-carboxamide

• ChemBase编号: 485458
• 分子式: C16H31N3O3
• 平均质量: 313.43564
• 单一同位素质量: 313.23654187
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(CCCC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)C1CCCN(C1)CC(=O)N)CCCC
• InChI: InChI=1S/C16H31N3O3/c1-2-3-9-19(10-4-5-11-20)16(22)14-7-6-8-18(12-14)13-15(17)21/h14,20H,2-13H2,1H3,(H2,17,21)
• InChIKey: JITXKWLBDLDVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-(carbamoylmethyl)-N-(4-hydroxybutyl)piperidine-3-carboxamide
• IUPAC传统名: N-butyl-1-(carbamoylmethyl)-N-(4-hydroxybutyl)piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-butyl-N-(4-hydroxybutyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.731836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.064521
• LogD (pH = 7.4): -0.42100728
• Log P: -0.058242805
• 摩尔折射率: 87.4143 cm^3
• 极化性: 34.04784 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.01
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 10