N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 505253
• 分子式: C25H31FN2O
• 平均质量: 394.5248432
• 单一同位素质量: 394.24204184
• SMILES: C1(C(=O)N(CC2CN(CCc3ccc(F)cc3)CCC2)C)(CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)C1(CC1)c1ccccc1)C
• InChI: InChI=1S/C25H31FN2O/c1-27(24(29)25(14-15-25)22-7-3-2-4-8-22)18-21-6-5-16-28(19-21)17-13-20-9-11-23(26)12-10-20/h2-4,7-12,21H,5-6,13-19H2,1H3
• InChIKey: JKBBFMSLZSVFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1-phenylcyclopropane-1-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3613135
• LogD (pH = 7.4): 2.9459333
• Log P: 4.5714784
• 摩尔折射率: 116.0088 cm^3
• 极化性: 44.713596 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: 4.06
• LOG S: -4.97
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7