3-{1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 840106
• 分子式: C19H29ClN2O4
• 平均质量: 384.89756
• 单一同位素质量: 384.1815851
• SMILES: c1(c(cc(cc1OC)CN1CCC(CCC(=O)NCCOC)CC1)Cl)O
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C19H29ClN2O4/c1-25-10-7-21-18(23)4-3-14-5-8-22(9-6-14)13-15-11-16(20)19(24)17(12-15)26-2/h11-12,14,24H,3-10,13H2,1-2H3,(H,21,23)
• InChIKey: HRFFORFDBHLUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-[1-(3-chloro-4-hydroxy-5-methoxybenzyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.681467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1429382
• LogD (pH = 7.4): 1.5167143
• Log P: 1.7354853
• 摩尔折射率: 103.17 cm^3
• 极化性: 40.165127 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.92
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7