1-(carbamoylmethyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 618636
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)CC(=O)N)Cc1ccncc1
• InChI: InChI=1S/C16H24N4O2/c1-2-20(10-13-5-7-18-8-6-13)16(22)14-4-3-9-19(11-14)12-15(17)21/h5-8,14H,2-4,9-12H2,1H3,(H2,17,21)
• InChIKey: UYDGUZPQNCQLQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.00438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5127244
• LogD (pH = 7.4): -0.7685677
• Log P: -0.40575358
• 摩尔折射率: 84.9427 cm^3
• 极化性: 32.903744 Å^3
• 极化表面积: 79.53 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -1.58
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 6