1-(carbamoylmethyl)-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 351075
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)C(c1ccncc1)c1ccccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c21-18(25)14-24-12-8-17(9-13-24)20(26)23-19(15-4-2-1-3-5-15)16-6-10-22-11-7-16/h1-7,10-11,17,19H,8-9,12-14H2,(H2,21,25)(H,23,26)
• InChIKey: XPHRUOAQNDMTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.14967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3000951
• LogD (pH = 7.4): 0.36904725
• Log P: 0.64209515
• 摩尔折射率: 99.7342 cm^3
• 极化性: 38.8034 Å^3
• 极化表面积: 88.32 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: 2
• Log P: 0.28
• LOG S: -2.02
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6