2-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-2-yl)acetic acid

• ChemBase编号: 718882
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C(CC(=O)O)CCCC1)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: OC(=O)CC1CCCCN1Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C19H27NO3/c21-19(22)13-16-5-3-4-12-20(16)14-15-8-10-18(11-9-15)23-17-6-1-2-7-17/h8-11,16-17H,1-7,12-14H2,(H,21,22)
• InChIKey: CQFVAVVROHRQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-2-yl)acetic acid
• IUPAC传统名: (1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-2-yl)acetic acid
• 别名: {1-[4-(cyclopentyloxy)benzyl]piperidin-2-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.45557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0038472
• LogD (pH = 7.4): 1.0031476
• Log P: 1.005951
• 摩尔折射率: 90.0733 cm^3
• 极化性: 35.51868 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.67
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6