[1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanamine

• ChemBase编号: 563631
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(Cc2cc(OCCN3CCCCC3)ccc2)C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C20H33N3O/c21-16-19-8-2-5-12-23(19)17-18-7-6-9-20(15-18)24-14-13-22-10-3-1-4-11-22/h6-7,9,15,19H,1-5,8,10-14,16-17,21H2
• InChIKey: CDRUTSJXNLKVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanamine
• IUPAC传统名: [1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanamine
• 别名: ({1-[3-(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): -4.584885
• LogD (pH = 7.4): -0.8398149
• Log P: 2.7391315
• 摩尔折射率: 100.987 cm^3
• 极化性: 39.938797 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