N-(3-chloro-4-propoxyphenyl)-4-(morpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 700859
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)Nc1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H28ClN3O3/c1-2-11-26-18-4-3-15(14-17(18)20)21-19(24)23-7-5-16(6-8-23)22-9-12-25-13-10-22/h3-4,14,16H,2,5-13H2,1H3,(H,21,24)
• InChIKey: AREVYWWCDXSGGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-propoxyphenyl)-4-(morpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-propoxyphenyl)-4-(morpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(3-chloro-4-propoxyphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.686271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58043426
• LogD (pH = 7.4): 2.1662793
• Log P: 2.4587722
• 摩尔折射率: 104.4573 cm^3
• 极化性: 39.950558 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.32
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5