[1-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanamine

• ChemBase编号: 359491
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(Cc2c(OCCN3CCCCC3)cccc2)C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1Cc1ccccc1OCCN1CCCCC1
• InChI: InChI=1S/C20H33N3O/c21-16-19-9-4-7-13-23(19)17-18-8-2-3-10-20(18)24-15-14-22-11-5-1-6-12-22/h2-3,8,10,19H,1,4-7,9,11-17,21H2
• InChIKey: MKWVHMCDHBRIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanamine
• IUPAC传统名: [1-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanamine
• 别名: ({1-[2-(2-piperidin-1-ylethoxy)benzyl]piperidin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2953076
• LogD (pH = 7.4): -0.6662092
• Log P: 2.7391315
• 摩尔折射率: 100.987 cm^3
• 极化性: 39.939014 Å^3
• 极化表面积: 41.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.96
• 极化表面积: 41.73 Å^2
• 可自由旋转的化学键: 7