methyl 6-({1-[(4-chlorophenyl)methyl]piperidin-3-yl}carbamoyl)pyridine-3-carboxylate

• ChemBase编号: 760301
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: C(=O)(NC1CN(Cc2ccc(Cl)cc2)CCC1)c1ncc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H22ClN3O3/c1-27-20(26)15-6-9-18(22-11-15)19(25)23-17-3-2-10-24(13-17)12-14-4-7-16(21)8-5-14/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,23,25)
• InChIKey: UIMRCNPTVVMUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({1-[(4-chlorophenyl)methyl]piperidin-3-yl}carbamoyl)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-({1-[(4-chlorophenyl)methyl]piperidin-3-yl}carbamoyl)pyridine-3-carboxylate
• 别名: methyl 6-({[1-(4-chlorobenzyl)-3-piperidinyl]amino}carbonyl)nicotinate

理论计算性质

JChem

• Acid pKa: 14.000664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.573743
• LogD (pH = 7.4): 2.9009588
• Log P: 3.0319438
• 摩尔折射率: 104.1772 cm^3
• 极化性: 40.016773 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.54
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5