N3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 653788
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)N)CC(C(=O)NCc2c(c(c(cn2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C16H24N4O3/c1-10-7-18-13(11(2)14(10)23-3)8-19-15(21)12-5-4-6-20(9-12)16(17)22/h7,12H,4-6,8-9H2,1-3H3,(H2,17,22)(H,19,21)
• InChIKey: RUDSRJBAYGBWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.04017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.76831305
• LogD (pH = 7.4): 0.12896544
• Log P: 0.18671392
• 摩尔折射率: 86.3619 cm^3
• 极化性: 33.074 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.21
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4