N-{1-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl}acetamide

• ChemBase编号: 766632
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: c1(c(cc(c(c1)OCC)OCCC)Cl)CN1CCC(NC(=O)C)CC1
• Canonical SMILES: CCCOc1cc(Cl)c(cc1OCC)CN1CCC(CC1)NC(=O)C
• InChI: InChI=1S/C19H29ClN2O3/c1-4-10-25-19-12-17(20)15(11-18(19)24-5-2)13-22-8-6-16(7-9-22)21-14(3)23/h11-12,16H,4-10,13H2,1-3H3,(H,21,23)
• InChIKey: QQTSAXYFKGTPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl}acetamide
• IUPAC传统名: N-{1-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl}acetamide
• 别名: N-[1-(2-chloro-5-ethoxy-4-propoxybenzyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.475138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87836236
• LogD (pH = 7.4): 2.2980113
• Log P: 2.4695075
• 摩尔折射率: 101.1787 cm^3
• 极化性: 39.49967 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.28
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8