3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}-N-(2-methoxyethyl)piperidine-1-carboxamide

• ChemBase编号: 829200
• 分子式: C19H28ClN3O4
• 平均质量: 397.89632
• 单一同位素质量: 397.17683407
• SMILES: N1(C(=O)NCCOC)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COCCNC(=O)N1CCCC(C1)CCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C19H28ClN3O4/c1-26-11-9-21-19(25)23-10-3-4-14(13-23)5-8-18(24)22-16-12-15(20)6-7-17(16)27-2/h6-7,12,14H,3-5,8-11,13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: AACLMPWVUXHVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}-N-(2-methoxyethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}-N-(2-methoxyethyl)piperidine-1-carboxamide
• 别名: 3-{3-[(5-chloro-2-methoxyphenyl)amino]-3-oxopropyl}-N-(2-methoxyethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.301467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9251283
• LogD (pH = 7.4): 1.9251235
• Log P: 1.9251287
• 摩尔折射率: 105.9025 cm^3
• 极化性: 40.377445 Å^3
• 极化表面积: 79.9 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: 2.51
• LOG S: -4.24
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8