1-(carbamoylmethyl)-N-cyclopentyl-N-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 655833
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(C1CCCC1)CC=C
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)CC(=O)N)C1CCCC1
• InChI: InChI=1S/C16H27N3O2/c1-2-9-19(14-7-3-4-8-14)16(21)13-6-5-10-18(11-13)12-15(17)20/h2,13-14H,1,3-12H2,(H2,17,20)
• InChIKey: UTYMGVCKZZRGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-cyclopentyl-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-cyclopentyl-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1-(2-amino-2-oxoethyl)-N-cyclopentylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.05583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1412188
• LogD (pH = 7.4): 0.48168364
• Log P: 0.8165895
• 摩尔折射率: 83.3143 cm^3
• 极化性: 32.445015 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.83
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6