N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 601915
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(c(cnc1CNC(=O)c1ccc(CN2CCCCC2)cc1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-16-13-23-20(17(2)21(16)27-3)14-24-22(26)19-9-7-18(8-10-19)15-25-11-5-4-6-12-25/h7-10,13H,4-6,11-12,14-15H2,1-3H3,(H,24,26)
• InChIKey: UDNKSMXUETWUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.793101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8314611
• LogD (pH = 7.4): 1.6822122
• Log P: 3.2967691
• 摩尔折射率: 109.1969 cm^3
• 极化性: 41.586052 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.18
• LOG S: -4.59
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6