N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 332218
• 分子式: C25H27FN2O3
• 平均质量: 422.4918832
• 单一同位素质量: 422.20057095
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C25H27FN2O3/c1-27(24(29)22-16-20-4-2-3-5-23(20)31-25(22)30)17-19-11-14-28(15-12-19)13-10-18-6-8-21(26)9-7-18/h2-9,16,19H,10-15,17H2,1H3
• InChIKey: NBJRZGOWEOEDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-oxochromene-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-oxo-2H-chromene-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.12
• 极化表面积: 53.76 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48177135
• LogD (pH = 7.4): 2.0998757
• Log P: 3.6542554
• 摩尔折射率: 119.0916 cm^3
• 极化性: 45.29031 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6