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

• ChemBase编号: 614323
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(Cc2cc(ccc2)CCN)CCC(CC1)OCc1ccccc1
• Canonical SMILES: NCCc1cccc(c1)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C21H28N2O/c22-12-9-18-7-4-8-20(15-18)16-23-13-10-21(11-14-23)24-17-19-5-2-1-3-6-19/h1-8,15,21H,9-14,16-17,22H2
• InChIKey: YOVRJKXLUSHSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(benzyloxy)piperidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(3-{[4-(benzyloxy)piperidin-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(3-{[4-(benzyloxy)-1-piperidinyl]methyl}phenyl)ethanamine

理论计算性质

JChem

• LogD (pH = 7.4): -0.8249001
• Log P: 3.0147314
• 摩尔折射率: 100.9172 cm^3
• 极化性: 39.489975 Å^3
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.159708

Provided by Chembridge

• Log P: 3.22
• LOG S: -3.31
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1