N,5-dimethyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 601176
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O2/c1-15-3-4-19(18(13-15)20(24)21-2)25-17-7-11-23(12-8-17)14-16-5-9-22-10-6-16/h3-6,9-10,13,17H,7-8,11-12,14H2,1-2H3,(H,21,24)
• InChIKey: YUCAGEDEFUVTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N,5-dimethyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N,5-dimethyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.098635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5065632
• LogD (pH = 7.4): 1.2560139
• Log P: 1.9369191
• 摩尔折射率: 99.4443 cm^3
• 极化性: 37.98197 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.61
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5