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

• ChemBase编号: 467221
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CCc2cc(OC)ccc2)C)CCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H29FN2O2/c1-25(23(27)13-12-18-7-5-10-21(15-18)28-2)20-9-6-14-26(17-20)16-19-8-3-4-11-22(19)24/h3-5,7-8,10-11,15,20H,6,9,12-14,16-17H2,1-2H3
• InChIKey: KGIJQROWRYZILM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9205931
• LogD (pH = 7.4): 3.5484273
• Log P: 3.8896852
• 摩尔折射率: 110.1047 cm^3
• 极化性: 42.506184 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: 4.39
• LOG S: -3.31
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6