N-{2-[bis(propan-2-yl)amino]ethyl}-1-(carbamoylmethyl)piperidine-3-carboxamide

• ChemBase编号: 844413
• 分子式: C16H32N4O2
• 平均质量: 312.45088
• 单一同位素质量: 312.25252628
• SMILES: C1(C(=O)NCCN(C(C)C)C(C)C)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCN(C(C)C)C(C)C
• InChI: InChI=1S/C16H32N4O2/c1-12(2)20(13(3)4)9-7-18-16(22)14-6-5-8-19(10-14)11-15(17)21/h12-14H,5-11H2,1-4H3,(H2,17,21)(H,18,22)
• InChIKey: VFZVDLHMUHGCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[bis(propan-2-yl)amino]ethyl}-1-(carbamoylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(diisopropylamino)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(diisopropylamino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.805349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.4294634
• LogD (pH = 7.4): -2.5337377
• Log P: 0.0723722
• 摩尔折射率: 89.1956 cm^3
• 极化性: 34.94169 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.64
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8