N-ethyl-2-fluoro-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 616784
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: C(=O)(c1c(F)cccc1)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1F)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H31FN2O2/c1-3-27(24(28)22-11-4-5-12-23(22)25)18-20-9-7-14-26(17-20)15-13-19-8-6-10-21(16-19)29-2/h4-6,8,10-12,16,20H,3,7,9,13-15,17-18H2,1-2H3
• InChIKey: OXPXXWSXUYABOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0422755
• LogD (pH = 7.4): 2.70265
• Log P: 4.1551747
• 摩尔折射率: 115.8959 cm^3
• 极化性: 44.057907 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: 3.88
• LOG S: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6