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

• ChemBase编号: 628140
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(Nc1c(cc(C(=O)NC)cc1)C)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)C)NC(=O)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-15-11-17(20(27)22-2)7-8-19(15)25-21(28)24-18-6-4-10-26(14-18)13-16-5-3-9-23-12-16/h3,5,7-9,11-12,18H,4,6,10,13-14H2,1-2H3,(H,22,27)(H2,24,25,28)
• InChIKey: MSYCSPLFIBVCLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.073546
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.30450788
• LogD (pH = 7.4): 1.3299261
• Log P: 1.6798342
• 摩尔折射率: 111.1967 cm^3
• 极化性: 41.480152 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: 1.28
• LOG S: -1.77
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5