4-({[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}amino)-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 593235
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C(=O)(N1CCC(NCc2cc(c(OC(CC)C)cc2)OC)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NCc1ccc(c(c1)OC)OC(CC)C
• InChI: InChI=1S/C20H33N3O3/c1-5-15(3)26-18-8-7-16(13-19(18)25-4)14-22-17-9-11-23(12-10-17)20(24)21-6-2/h7-8,13,15,17,22H,5-6,9-12,14H2,1-4H3,(H,21,24)
• InChIKey: LMRZWBAAGFEPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}amino)-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-({[3-methoxy-4-(sec-butoxy)phenyl]methyl}amino)piperidine-1-carboxamide
• 别名: 4-[(4-sec-butoxy-3-methoxybenzyl)amino]-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.328522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1682101
• LogD (pH = 7.4): -0.11860243
• Log P: 2.0127964
• 摩尔折射率: 103.9681 cm^3
• 极化性: 40.60144 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 2.44
• LOG S: -3.94
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8