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

• ChemBase编号: 606537
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)NCC2CN(CCC2)C)c(NCc2ncccc2)cccc1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1ccccc1NCc1ccccn1
• InChI: InChI=1S/C20H26N4O/c1-24-12-6-7-16(15-24)13-23-20(25)18-9-2-3-10-19(18)22-14-17-8-4-5-11-21-17/h2-5,8-11,16,22H,6-7,12-15H2,1H3,(H,23,25)
• InChIKey: SJJLOZDSHWIKPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.347498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8849818
• LogD (pH = 7.4): 0.7489636
• Log P: 2.2875764
• 摩尔折射率: 102.3307 cm^3
• 极化性: 38.528416 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.27
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6