methyl 6-(3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)pyridine-3-carboxylate

• ChemBase编号: 754372
• 分子式: C22H26ClN3O4
• 平均质量: 431.91254
• 单一同位素质量: 431.16118401
• SMILES: N1(c2ncc(C(=O)OC)cc2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COC(=O)c1ccc(nc1)N1CCCC(C1)CCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C22H26ClN3O4/c1-29-19-8-7-17(23)12-18(19)25-21(27)10-5-15-4-3-11-26(14-15)20-9-6-16(13-24-20)22(28)30-2/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H,25,27)
• InChIKey: QIYSNAJKMSEOBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)pyridine-3-carboxylate
• 别名: methyl 6-(3-{3-[(5-chloro-2-methoxyphenyl)amino]-3-oxopropyl}-1-piperidinyl)nicotinate

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0845547
• LogD (pH = 7.4): 4.125901
• Log P: 4.1264615
• 摩尔折射率: 117.6948 cm^3
• 极化性: 44.207516 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -6.84
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6