3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide

• ChemBase编号: 660138
• 分子式: C32H39FN4O2
• 平均质量: 530.6760632
• 单一同位素质量: 530.30570473
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)Nc2ccc(cc2)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C32H39FN4O2/c1-39-28-14-12-27(13-15-28)34-32(38)16-11-26-24-35(23-25-7-3-2-4-8-25)18-17-30(26)36-19-21-37(22-20-36)31-10-6-5-9-29(31)33/h2-10,12-15,26,30H,11,16-24H2,1H3,(H,34,38)/t26-,30+/m0/s1
• InChIKey: DYGUZRRHWFGNAH-FREGXXQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
• 别名: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(4-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.789658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8649039
• LogD (pH = 7.4): 3.3016095
• Log P: 5.14724
• 摩尔折射率: 156.8411 cm^3
• 极化性: 59.559273 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.07
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8