N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 458933
• 分子式: C25H31FN2O2
• 平均质量: 410.5242432
• 单一同位素质量: 410.23695646
• SMILES: C1(C(=O)N(CC2CCN(CCc3ccc(F)cc3)CC2)C)Cc2c(OC1)cccc2
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C25H31FN2O2/c1-27(25(29)22-16-21-4-2-3-5-24(21)30-18-22)17-20-11-14-28(15-12-20)13-10-19-6-8-23(26)9-7-19/h2-9,20,22H,10-18H2,1H3
• InChIKey: JEFXCBJXTXZNQS-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-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7898523
• LogD (pH = 7.4): 2.4079566
• Log P: 3.9623363
• 摩尔折射率: 117.9864 cm^3
• 极化性: 45.3865 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: 3
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.6
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6