1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 717369
• 分子式: C20H28F2N2O2
• 平均质量: 366.4453264
• 单一同位素质量: 366.21188459
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CCN1CCCCO1
• InChI: InChI=1S/C20H28F2N2O2/c21-18-8-7-16(14-19(18)22)5-6-17-4-3-10-23(15-17)20(25)9-12-24-11-1-2-13-26-24/h7-8,14,17H,1-6,9-13,15H2
• InChIKey: QRMMTQGDSHAYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 2-(3-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0874987
• LogD (pH = 7.4): 3.0881138
• Log P: 3.0881217
• 摩尔折射率: 97.2243 cm^3
• 极化性: 37.36175 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.56
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6