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

• ChemBase编号: 681931
• 分子式: C22H33FN2O
• 平均质量: 360.5086232
• 单一同位素质量: 360.25769191
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)C1CCCCC1
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1F)C)C1CCCCC1
• InChI: InChI=1S/C22H33FN2O/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/h5-6,9,12,18,20H,2-4,7-8,10-11,13-17H2,1H3
• InChIKey: MIKBZTLKAKFARR-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-methylcyclohexanecarboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclohexanecarboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2263088
• LogD (pH = 7.4): 2.9458125
• Log P: 4.215366
• 摩尔折射率: 105.2158 cm^3
• 极化性: 40.643375 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: 3.98
• LOG S: -4.1
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6