N-[2-(2,4-difluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 652297
• 分子式: C27H32F2N2O2S
• 平均质量: 486.6169864
• 单一同位素质量: 486.21525571
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)C3CC3)C)Cc3c(cc(cc3)F)F)CC2)scc2c1CCCC2
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C27H32F2N2O2S/c1-30(26(32)18-6-7-18)24(14-19-8-9-21(28)15-23(19)29)17-10-12-31(13-11-17)27(33)25-22-5-3-2-4-20(22)16-34-25/h8-9,15-18,24H,2-7,10-14H2,1H3
• InChIKey: ALNITSVNFCAUKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-piperidinyl]ethyl}-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.488776
• LogD (pH = 7.4): 5.4887767
• Log P: 5.4887767
• 摩尔折射率: 130.712 cm^3
• 极化性: 49.12315 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.15
• LOG S: -6.5
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6