N-benzyl-N-methyl-3-{[(1-methylpiperidin-4-yl)amino]methyl}pyridin-2-amine

• ChemBase编号: 708207
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c1(N(Cc2ccccc2)C)c(CNC2CCN(CC2)C)cccn1
• Canonical SMILES: CN(c1ncccc1CNC1CCN(CC1)C)Cc1ccccc1
• InChI: InChI=1S/C20H28N4/c1-23-13-10-19(11-14-23)22-15-18-9-6-12-21-20(18)24(2)16-17-7-4-3-5-8-17/h3-9,12,19,22H,10-11,13-16H2,1-2H3
• InChIKey: YVMUXIPVGVPUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-{[(1-methylpiperidin-4-yl)amino]methyl}pyridin-2-amine
• IUPAC传统名: N-benzyl-N-methyl-3-{[(1-methylpiperidin-4-yl)amino]methyl}pyridin-2-amine
• 别名: N-benzyl-N-methyl-3-{[(1-methyl-4-piperidinyl)amino]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2528033
• LogD (pH = 7.4): 0.391835
• Log P: 2.7677028
• 摩尔折射率: 101.9549 cm^3
• 极化性: 39.103798 Å^3
• 极化表面积: 31.4 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: 1
• Log P: 2.55
• LOG S: -2.31
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 6