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

• ChemBase编号: 576695
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)c1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H31FN2O2/c1-3-27(24(28)21-9-11-23(29-2)12-10-21)18-20-7-5-14-26(17-20)15-13-19-6-4-8-22(25)16-19/h4,6,8-12,16,20H,3,5,7,13-15,17-18H2,1-2H3
• InChIKey: OCWLGYFHXPJVND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.18539
• LogD (pH = 7.4): 2.9115307
• Log P: 4.1551747
• 摩尔折射率: 115.8959 cm^3
• 极化性: 44.056 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -4.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6