3-[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase编号: 666459
• 分子式: C21H22ClF2N3O2
• 平均质量: 421.8680864
• 单一同位素质量: 421.13686108
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C21H22ClF2N3O2/c22-19-11-16(7-8-25-19)21(29)27-9-1-2-14(13-27)4-6-20(28)26-12-15-3-5-17(23)18(24)10-15/h3,5,7-8,10-11,14H,1-2,4,6,9,12-13H2,(H,26,28)
• InChIKey: FOTBXOSRPOQVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• 别名: 3-[1-(2-chloroisonicotinoyl)-3-piperidinyl]-N-(3,4-difluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.648198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.088632
• LogD (pH = 7.4): 3.0886323
• Log P: 3.0886326
• 摩尔折射率: 107.8843 cm^3
• 极化性: 40.288956 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.93
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6