N-(3-carbamoylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]benzamide

• ChemBase编号: 700486
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1)c1cc(CN2CC(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1cccc(c1)C(=O)N
• InChI: InChI=1S/C21H25N3O2/c1-15-5-4-10-24(13-15)14-16-6-2-8-18(11-16)21(26)23-19-9-3-7-17(12-19)20(22)25/h2-3,6-9,11-12,15H,4-5,10,13-14H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: MIESLCQLVLDARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]benzamide
• IUPAC传统名: N-(3-carbamoylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]benzamide
• 别名: N-[3-(aminocarbonyl)phenyl]-3-[(3-methylpiperidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.232671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14542514
• LogD (pH = 7.4): 1.884345
• Log P: 3.0725067
• 摩尔折射率: 105.8262 cm^3
• 极化性: 39.451984 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.33
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5