1-(carbamoylmethyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 741944
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)C1CCCN(C1)CC(=O)N)C
• InChI: InChI=1S/C18H28N4O3/c1-12-8-20-15(13(2)17(12)25-4)10-21(3)18(24)14-6-5-7-22(9-14)11-16(19)23/h8,14H,5-7,9-11H2,1-4H3,(H2,19,23)
• InChIKey: DQBVSYLPGAMPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpiperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.839462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7069554
• LogD (pH = 7.4): -0.25897342
• Log P: 0.18808188
• 摩尔折射率: 96.2175 cm^3
• 极化性: 37.123425 Å^3
• 极化表面积: 88.76 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: 1
• Log P: 0.23
• LOG S: -3.25
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6