1-[2-(4-methylpentyl)morpholin-4-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 778503
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CCc2ccncc2)CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C18H28N2O2/c1-15(2)4-3-5-17-14-20(12-13-22-17)18(21)7-6-16-8-10-19-11-9-16/h8-11,15,17H,3-7,12-14H2,1-2H3
• InChIKey: GQVFMYVFNWLKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methylpentyl)morpholin-4-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-methylpentyl)morpholin-4-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 2-(4-methylpentyl)-4-[3-(4-pyridinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.703056
• LogD (pH = 7.4): 2.8178809
• Log P: 2.8196218
• 摩尔折射率: 87.7942 cm^3
• 极化性: 34.538612 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.27
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6