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

• ChemBase编号: 660353
• 分子式: C25H32F2N2O
• 平均质量: 414.5311864
• 单一同位素质量: 414.24827009
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)CCc1ccc(F)cc1
• Canonical SMILES: CCN(C(=O)CCc1ccc(cc1)F)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C25H32F2N2O/c1-2-29(25(30)13-10-20-8-11-23(26)12-9-20)19-22-6-4-15-28(18-22)16-14-21-5-3-7-24(27)17-21/h3,5,7-9,11-12,17,22H,2,4,6,10,13-16,18-19H2,1H3
• InChIKey: DQFWNALALDRNAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9058918
• LogD (pH = 7.4): 3.6304982
• Log P: 4.880282
• 摩尔折射率: 118.3015 cm^3
• 极化性: 45.09261 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.71
• LOG S: -5.27
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8