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

• ChemBase编号: 656257
• 分子式: C22H31FN2O
• 平均质量: 358.4927432
• 单一同位素质量: 358.24204184
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)C1=CCCCC1
• Canonical SMILES: CN(C(=O)C1=CCCCC1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H31FN2O/c1-24(22(26)20-10-3-2-4-11-20)16-18-8-7-14-25(17-18)15-13-19-9-5-6-12-21(19)23/h5-6,9-10,12,18H,2-4,7-8,11,13-17H2,1H3
• InChIKey: HALVQOFPWPEKOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0576365
• LogD (pH = 7.4): 2.7699904
• Log P: 4.0657535
• 摩尔折射率: 106.0917 cm^3
• 极化性: 40.402554 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6