N-[(3,4-difluorophenyl)methyl]-3-[1-(3-methoxypropanoyl)piperidin-3-yl]propanamide

• ChemBase编号: 433531
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: N1(C(=O)CCOC)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N2O3/c1-26-10-8-19(25)23-9-2-3-14(13-23)5-7-18(24)22-12-15-4-6-16(20)17(21)11-15/h4,6,11,14H,2-3,5,7-10,12-13H2,1H3,(H,22,24)
• InChIKey: YEQNGJRILVYJIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.214745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6907997
• LogD (pH = 7.4): 1.6908
• Log P: 1.6908
• 摩尔折射率: 94.6574 cm^3
• 极化性: 36.069057 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.77
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7