N-(4-carbamoyl-3-chlorophenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 631436
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1cc(c(C(=O)N)cc1)Cl
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Nc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C19H21ClN4O3/c20-17-10-14(3-4-16(17)18(21)25)23-19(26)24-8-5-15(6-9-24)27-12-13-2-1-7-22-11-13/h1-4,7,10-11,15H,5-6,8-9,12H2,(H2,21,25)(H,23,26)
• InChIKey: SNJXANOMGSXSTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-carbamoyl-3-chlorophenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(4-carbamoyl-3-chlorophenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-[4-(aminocarbonyl)-3-chlorophenyl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.496372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1872852
• LogD (pH = 7.4): 1.2466077
• Log P: 1.2474345
• 摩尔折射率: 104.2055 cm^3
• 极化性: 38.97971 Å^3
• 极化表面积: 97.55 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: 2
• Log P: 1.22
• LOG S: -1.78
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5