N-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-amine

• ChemBase编号: 347986
• 分子式: C20H23FN2OS
• 平均质量: 358.4728232
• 单一同位素质量: 358.15151259
• SMILES: c1(C(=O)N2CC(Nc3ccc(F)cc3)CCC2)scc2c1CCCC2
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C20H23FN2OS/c21-15-7-9-16(10-8-15)22-17-5-3-11-23(12-17)20(24)19-18-6-2-1-4-14(18)13-25-19/h7-10,13,17,22H,1-6,11-12H2
• InChIKey: XDLWJEXLZXGLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-amine
• 别名: N-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.460316
• LogD (pH = 7.4): 4.518347
• Log P: 4.5191393
• 摩尔折射率: 101.0123 cm^3
• 极化性: 37.187225 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.51
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3