N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 701353
• 分子式: C23H36FN3O2
• 平均质量: 405.5492432
• 单一同位素质量: 405.27915563
• SMILES: c1(CN2CCC(CCC(=O)NCC3N(CCC3)CC)CC2)c(ccc(c1)OC)F
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C23H36FN3O2/c1-3-27-12-4-5-20(27)16-25-23(28)9-6-18-10-13-26(14-11-18)17-19-15-21(29-2)7-8-22(19)24/h7-8,15,18,20H,3-6,9-14,16-17H2,1-2H3,(H,25,28)
• InChIKey: XRHYENVHHQSJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(2-fluoro-5-methoxybenzyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.625716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.748598
• LogD (pH = 7.4): 0.6787804
• Log P: 2.8637044
• 摩尔折射率: 115.5361 cm^3
• 极化性: 44.76272 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -2.81
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7