N-[(3,4-difluorophenyl)methyl]-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 406274
• 分子式: C22H31F2N3O3
• 平均质量: 423.4966464
• 单一同位素质量: 423.23334831
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C22H31F2N3O3/c23-19-7-5-18(14-20(19)24)15-25-21(28)8-6-17-4-3-10-26(16-17)22(29)9-12-27-11-1-2-13-30-27/h5,7,14,17H,1-4,6,8-13,15-16H2,(H,25,28)
• InChIKey: GZZVJSPTUPMYQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.265502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7746594
• LogD (pH = 7.4): 1.7752746
• Log P: 1.7752825
• 摩尔折射率: 110.1262 cm^3
• 极化性: 42.369507 Å^3
• 极化表面积: 61.88 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: 2.43
• LOG S: -3.66
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8