N-(5-chloro-2-methoxyphenyl)-3-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 687686
• 分子式: C22H27ClN2O4S
• 平均质量: 450.97878
• 单一同位素质量: 450.13800603
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)CCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C22H27ClN2O4S/c1-28-14-17-7-9-20(30-17)22(27)25-11-3-4-15(13-25)5-10-21(26)24-18-12-16(23)6-8-19(18)29-2/h6-9,12,15H,3-5,10-11,13-14H2,1-2H3,(H,24,26)
• InChIKey: MVGHHUIIOMSHQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl}propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8572454
• LogD (pH = 7.4): 3.8572404
• Log P: 3.8572457
• 摩尔折射率: 120.1972 cm^3
• 极化性: 45.446453 Å^3
• 极化表面积: 67.87 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: 2.74
• LOG S: -6.26
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6