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

• ChemBase编号: 614119
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(C(=O)NCC2CN(CCC2)CCC)c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: CCCN1CCCC(C1)CNC(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C23H32N4O/c1-3-12-27-13-6-8-20(17-27)16-26-23(28)21-9-4-10-22(18(21)2)25-15-19-7-5-11-24-14-19/h4-5,7,9-11,14,20,25H,3,6,8,12-13,15-17H2,1-2H3,(H,26,28)
• InChIKey: PNSXDLDLGVWDKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4436245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50695604
• LogD (pH = 7.4): 0.8618822
• Log P: 2.9488564
• 摩尔折射率: 117.1667 cm^3
• 极化性: 43.981213 Å^3
• 极化表面积: 57.26 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: 2.55
• LOG S: -2.85
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8