1-[2-(3-fluorophenyl)ethyl]-5-[4-(3-methoxypropyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 696681
• 分子式: C23H33FN2O3
• 平均质量: 404.5181232
• 单一同位素质量: 404.24752115
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCCOC)C1)CCc1cc(F)ccc1
• Canonical SMILES: COCCCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H33FN2O3/c1-29-15-3-5-18-9-12-25(13-10-18)23(28)20-7-8-22(27)26(17-20)14-11-19-4-2-6-21(24)16-19/h2,4,6,16,18,20H,3,5,7-15,17H2,1H3
• InChIKey: GQKPYGVZDYWUSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(3-methoxypropyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(3-methoxypropyl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(3-fluorophenyl)ethyl]-5-{[4-(3-methoxypropyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4965029
• LogD (pH = 7.4): 2.4965036
• Log P: 2.4965036
• 摩尔折射率: 111.6136 cm^3
• 极化性: 42.958897 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.46
• LOG S: -3.44
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7