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

• ChemBase编号: 438569
• 分子式: C34H43FN4O4
• 平均质量: 590.7280232
• 单一同位素质量: 590.3268341
• SMILES: N1([C@H]2[C@H](CN(Cc3c(c(OC)ccc3)OC)CC2)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)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C34H43FN4O4/c1-41-28-14-12-27(13-15-28)36-33(40)16-11-25-23-37(24-26-7-6-10-32(42-2)34(26)43-3)18-17-30(25)38-19-21-39(22-20-38)31-9-5-4-8-29(31)35/h4-10,12-15,25,30H,11,16-24H2,1-3H3,(H,36,40)/t25-,30+/m0/s1
• InChIKey: YBZGJPXXQZUYOS-SETSBSEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789657
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.98128057
• LogD (pH = 7.4): 3.5057766
• Log P: 4.8318977
• 摩尔折射率: 169.7675 cm^3
• 极化性: 64.59441 Å^3
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.69
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 8