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

• ChemBase编号: 762090
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CNC(=O)c1cccc(c1)NC(=O)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H25N5O2/c1-21-19(26)16-5-2-6-18(12-16)24-20(27)23-17-7-10-25(11-8-17)14-15-4-3-9-22-13-15/h2-6,9,12-13,17H,7-8,10-11,14H2,1H3,(H,21,26)(H2,23,24,27)
• InChIKey: KPKZRGRDKWEJHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.178482
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6850781
• LogD (pH = 7.4): 0.069103144
• Log P: 0.7090099
• 摩尔折射率: 106.3763 cm^3
• 极化性: 39.71629 Å^3
• 极化表面积: 86.36 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: 3
• Log P: 0.63
• LOG S: -1.12
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5