1-(2-fluorophenyl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}cyclopropane-1-carboxamide

• ChemBase编号: 565386
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: C1(C(=O)NC2CN(Cc3cc(OC)ccc3)CCC2)(CC1)c1c(F)cccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C23H27FN2O2/c1-28-19-8-4-6-17(14-19)15-26-13-5-7-18(16-26)25-22(27)23(11-12-23)20-9-2-3-10-21(20)24/h2-4,6,8-10,14,18H,5,7,11-13,15-16H2,1H3,(H,25,27)
• InChIKey: SPGRKOHMMRBDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-[1-(3-methoxybenzyl)-3-piperidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.4365835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.757529
• LogD (pH = 7.4): 3.4363074
• Log P: 3.856715
• 摩尔折射率: 107.8803 cm^3
• 极化性: 41.776245 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5