1-{3-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 677356
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(CC(=O)N2CCC(CC2)F)COCC1)C(=O)CCc1cnccc1
• Canonical SMILES: FC1CCN(CC1)C(=O)CC1COCCN1C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H26FN3O3/c20-16-5-8-22(9-6-16)19(25)12-17-14-26-11-10-23(17)18(24)4-3-15-2-1-7-21-13-15/h1-2,7,13,16-17H,3-6,8-12,14H2
• InChIKey: IMFFCLCJGZHYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 3-[2-(4-fluoro-1-piperidinyl)-2-oxoethyl]-4-[3-(3-pyridinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20778847
• LogD (pH = 7.4): -0.11719879
• Log P: -0.11587659
• 摩尔折射率: 94.6018 cm^3
• 极化性: 36.617676 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.16
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5