2-(3-{[4-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 841631
• 分子式: C20H33N3
• 平均质量: 315.49612
• 单一同位素质量: 315.26744807
• SMILES: N1(Cc2cc(ccc2)CCN)CCC(CN2CCCCC2)CC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C20H33N3/c21-10-7-18-5-4-6-20(15-18)17-23-13-8-19(9-14-23)16-22-11-2-1-3-12-22/h4-6,15,19H,1-3,7-14,16-17,21H2
• InChIKey: CSWRXQOTBLBCOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(3-{[4-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(3-{[4-(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): -6.8695183
• LogD (pH = 7.4): -3.8301942
• Log P: 2.6668453
• 摩尔折射率: 100.2402 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: 2.86
• LOG S: -2.94
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 6