3-{[3-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 823783
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(c(nccc1)N)CN1CC(CN2CCCCC2)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C17H28N4/c18-17-16(7-4-8-19-17)14-21-11-5-6-15(13-21)12-20-9-2-1-3-10-20/h4,7-8,15H,1-3,5-6,9-14H2,(H2,18,19)
• InChIKey: GXCVTCVXBWSZIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[3-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}pyridin-2-amine
• 别名: 3-{[3-(1-piperidinylmethyl)-1-piperidinyl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1880736
• LogD (pH = 7.4): -1.0799596
• Log P: 1.8418314
• 摩尔折射率: 89.77 cm^3
• 极化性: 34.279354 Å^3
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -1.99
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 4