1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 408299
• 分子式: C17H24ClNO4
• 平均质量: 341.82976
• 单一同位素质量: 341.13938593
• SMILES: C1(C(=O)O)(CN(Cc2c(cc(c(c2)Cl)OC)OC)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1cc(Cl)c(cc1OC)OC)C(=O)O
• InChI: InChI=1S/C17H24ClNO4/c1-4-17(16(20)21)6-5-7-19(11-17)10-12-8-13(18)15(23-3)9-14(12)22-2/h8-9H,4-7,10-11H2,1-3H3,(H,20,21)
• InChIKey: IXWWJYHLFVAYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-(5-chloro-2,4-dimethoxybenzyl)-3-ethylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1245463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70684004
• LogD (pH = 7.4): 0.6581997
• Log P: 0.706383
• 摩尔折射率: 89.6618 cm^3
• 极化性: 35.15968 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -6.55
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6