1-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 625705
• 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)CN1CCC(C(=O)N)CC1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CN1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C17H26N4O3/c1-11-8-12(2)20-17(24-3)14(11)9-19-15(22)10-21-6-4-13(5-7-21)16(18)23/h8,13H,4-7,9-10H2,1-3H3,(H2,18,23)(H,19,22)
• InChIKey: OAHQVGBCAFWSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0768795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8648435
• LogD (pH = 7.4): -0.31006223
• Log P: -0.06056723
• 摩尔折射率: 91.8608 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.2
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6