N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)cyclopent-3-ene-1-carboxamide

• ChemBase编号: 695355
• 分子式: C22H31FN2O
• 平均质量: 358.4927432
• 单一同位素质量: 358.24204184
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)C1CC=CC1
• Canonical SMILES: CCN(C(=O)C1CC=CC1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN2O/c1-2-25(22(26)20-9-3-4-10-20)17-19-8-6-13-24(16-19)14-12-18-7-5-11-21(23)15-18/h3-5,7,11,15,19-20H,2,6,8-10,12-14,16-17H2,1H3
• InChIKey: OASDGSHHHQHLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)cyclopent-3-ene-1-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)cyclopent-3-ene-1-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)cyclopent-3-ene-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.79129237
• LogD (pH = 7.4): 2.5158997
• Log P: 3.7656834
• 摩尔折射率: 106.48 cm^3
• 极化性: 40.40118 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7