ethyl 1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 707498
• 分子式: C19H28ClNO5
• 平均质量: 385.88232
• 单一同位素质量: 385.16560068
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cc(OC)c(cc1Cl)O)C(=O)OCC
• InChI: InChI=1S/C19H28ClNO5/c1-4-26-18(23)19(7-10-24-2)5-8-21(9-6-19)13-14-11-17(25-3)16(22)12-15(14)20/h11-12,22H,4-10,13H2,1-3H3
• InChIKey: OMADUGCLCPZGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2-chloro-4-hydroxy-5-methoxybenzyl)-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.170523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2905034
• LogD (pH = 7.4): 2.674924
• Log P: 2.8402941
• 摩尔折射率: 101.5311 cm^3
• 极化性: 39.713837 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.75
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5