2-methoxy-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 694567
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)NCC2CN(Cc3ccncc3)CCC2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O2/c1-25-19-7-3-2-6-18(19)20(24)22-13-17-5-4-12-23(15-17)14-16-8-10-21-11-9-16/h2-3,6-11,17H,4-5,12-15H2,1H3,(H,22,24)
• InChIKey: NXZRSUYUQOUMIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-methoxy-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide
• 别名: 2-methoxy-N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.151861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.867504
• LogD (pH = 7.4): 0.89930236
• Log P: 1.9256552
• 摩尔折射率: 99.1223 cm^3
• 极化性: 38.060375 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: 1.44
• LOG S: -1.6
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6