2-cyclopentyl-N-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 325562
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(Cc2cc(O)ccc2)CCC(CNC(=O)CC2CCCC2)CC1
• Canonical SMILES: O=C(CC1CCCC1)NCC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H30N2O2/c23-19-7-3-6-18(12-19)15-22-10-8-17(9-11-22)14-21-20(24)13-16-4-1-2-5-16/h3,6-7,12,16-17,23H,1-2,4-5,8-11,13-15H2,(H,21,24)
• InChIKey: DOFIGSVXWPZQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)acetamide
• 别名: 2-cyclopentyl-N-{[1-(3-hydroxybenzyl)piperidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.472414
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15712722
• LogD (pH = 7.4): 1.9152982
• Log P: 2.7136488
• 摩尔折射率: 97.4015 cm^3
• 极化性: 37.99131 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.54
• LOG S: -3.2
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6