N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 513152
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(c(NCc2cnccc2)ccc1)C)C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C21H28N4O2/c1-16-19(21(27)23-10-12-25-11-4-6-18(26)15-25)7-2-8-20(16)24-14-17-5-3-9-22-13-17/h2-3,5,7-9,13,18,24,26H,4,6,10-12,14-15H2,1H3,(H,23,27)
• InChIKey: HWGHWRHTKZDHEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.777263
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0754055
• LogD (pH = 7.4): 0.741044
• Log P: 1.3346695
• 摩尔折射率: 109.2464 cm^3
• 极化性: 40.906097 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.22
• LOG S: -1.63
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 7