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

• ChemBase编号: 722758
• 分子式: C20H33N3
• 平均质量: 315.49612
• 单一同位素质量: 315.26744807
• SMILES: N1(CC(CN2CCCCC2)CCC1)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C20H33N3/c21-10-9-18-6-4-7-19(14-18)15-23-13-5-8-20(17-23)16-22-11-2-1-3-12-22/h4,6-7,14,20H,1-3,5,8-13,15-17,21H2
• InChIKey: RCRWFUZMCRMXEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.953975
• LogD (pH = 7.4): -2.8915248
• Log P: 2.708402
• 摩尔折射率: 100.1414 cm^3
• 极化性: 39.22023 Å^3
• 极化表面积: 32.5 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: 2.82
• LOG S: -2.9
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 6