1-(carbamoylmethyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 781484
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)C1CCCN(C1)CC(=O)N)C
• InChI: InChI=1S/C17H26N4O3/c1-11-7-12(2)20-17(24-3)14(11)8-19-16(23)13-5-4-6-21(9-13)10-15(18)22/h7,13H,4-6,8-10H2,1-3H3,(H2,18,22)(H,19,23)
• InChIKey: JUGDFEWUPLUTQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9978837
• LogD (pH = 7.4): -0.3064895
• Log P: 0.09534023
• 摩尔折射率: 91.7068 cm^3
• 极化性: 35.289604 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.153849

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.69
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6