N-[(1-butylpiperidin-4-yl)methyl]-3-cyclopropaneamido-4-methylbenzamide

• ChemBase编号: 571872
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(Nc1cc(C(=O)NCC2CCN(CC2)CCCC)ccc1C)C1CC1
• Canonical SMILES: CCCCN1CCC(CC1)CNC(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C22H33N3O2/c1-3-4-11-25-12-9-17(10-13-25)15-23-21(26)19-6-5-16(2)20(14-19)24-22(27)18-7-8-18/h5-6,14,17-18H,3-4,7-13,15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: KLZSWZJUFVXCRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-butylpiperidin-4-yl)methyl]-3-cyclopropaneamido-4-methylbenzamide
• IUPAC传统名: N-[(1-butylpiperidin-4-yl)methyl]-3-cyclopropaneamido-4-methylbenzamide
• 别名: N-[(1-butylpiperidin-4-yl)methyl]-3-[(cyclopropylcarbonyl)amino]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.764315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.047987644
• LogD (pH = 7.4): 1.0181189
• Log P: 3.389796
• 摩尔折射率: 111.4792 cm^3
• 极化性: 41.970695 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.16
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8