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

• ChemBase编号: 829360
• 分子式: C20H33N3
• 平均质量: 315.49612
• 单一同位素质量: 315.26744807
• SMILES: N1(Cc2ccc(cc2)CCN)CCC(CN2CCCCC2)CC1
• Canonical SMILES: NCCc1ccc(cc1)CN1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C20H33N3/c21-11-8-18-4-6-19(7-5-18)16-23-14-9-20(10-15-23)17-22-12-2-1-3-13-22/h4-7,20H,1-3,8-17,21H2
• InChIKey: MFKYHZCGNMKNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(4-{[4-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(4-{[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): -6.865662
• LogD (pH = 7.4): -3.8277676
• Log P: 2.6668453
• 摩尔折射率: 100.2402 cm^3
• 极化性: 39.220196 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