2-[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 484989
• 分子式: C21H24F2N4O2
• 平均质量: 402.4376664
• 单一同位素质量: 402.18673247
• SMILES: c1(c(C(=O)N)cccn1)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H24F2N4O2/c22-17-7-5-15(11-18(17)23)12-26-19(28)8-6-14-3-2-10-27(13-14)21-16(20(24)29)4-1-9-25-21/h1,4-5,7,9,11,14H,2-3,6,8,10,12-13H2,(H2,24,29)(H,26,28)
• InChIKey: YVZSCZQQHTUAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: 2-(3-{3-[(3,4-difluorobenzyl)amino]-3-oxopropyl}piperidin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.547723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3704069
• LogD (pH = 7.4): 2.517295
• Log P: 2.51956
• 摩尔折射率: 106.9669 cm^3
• 极化性: 39.45784 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.53
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7