N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 717660
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H27FN2O2/c1-3-14-28-21-11-6-9-18(15-21)23(27)25(2)20-10-7-13-26(17-20)16-19-8-4-5-12-22(19)24/h3-6,8-9,11-12,15,20H,1,7,10,13-14,16-17H2,2H3
• InChIKey: AFEKHZAZRMWXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(prop-2-en-1-yloxy)benzamide
• 别名: 3-(allyloxy)-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3692133
• LogD (pH = 7.4): 3.9289887
• Log P: 4.196201
• 摩尔折射率: 110.615 cm^3
• 极化性: 42.04705 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.69
• LOG S: -4.01
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7