N-[(3,4-difluorophenyl)methyl]-3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 681732
• 分子式: C22H26F2N4O2
• 平均质量: 416.4642464
• 单一同位素质量: 416.20238253
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C22H26F2N4O2/c1-14-10-20(27-15(2)26-14)22(30)28-9-3-4-16(13-28)6-8-21(29)25-12-17-5-7-18(23)19(24)11-17/h5,7,10-11,16H,3-4,6,8-9,12-13H2,1-2H3,(H,25,29)
• InChIKey: ZCQSGFDALARHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.851915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5974803
• LogD (pH = 7.4): 2.5975838
• Log P: 2.5975852
• 摩尔折射率: 109.6833 cm^3
• 极化性: 40.965202 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.02
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6