3-(cyclopropylmethyl)-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 578829
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C1(C(=O)O)(CN(Cc2c(OCCO)cccc2)CCC1)CC1CC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C19H27NO4/c21-10-11-24-17-5-2-1-4-16(17)13-20-9-3-8-19(14-20,18(22)23)12-15-6-7-15/h1-2,4-5,15,21H,3,6-14H2,(H,22,23)
• InChIKey: XUFGQEDFSHQUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[2-(2-hydroxyethoxy)benzyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Log P: -0.16662796
• 摩尔折射率: 92.0335 cm^3
• 极化性: 36.14625 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.4478962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16869761
• LogD (pH = 7.4): -0.16929512

Provided by Chembridge

• Log P: 2.22
• LOG S: -5.6
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2