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

• ChemBase编号: 500167
• 分子式: C20H23F2N3O2S
• 平均质量: 407.4773264
• 单一同位素质量: 407.14790443
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H23F2N3O2S/c1-13-24-18(12-28-13)20(27)25-8-2-3-14(11-25)5-7-19(26)23-10-15-4-6-16(21)17(22)9-15/h4,6,9,12,14H,2-3,5,7-8,10-11H2,1H3,(H,23,26)
• InChIKey: NEMFKXVKFNXNFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.815301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.649788
• LogD (pH = 7.4): 2.6497908
• Log P: 2.649791
• 摩尔折射率: 103.4522 cm^3
• 极化性: 38.823833 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: 2.02
• LOG S: -5.74
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6