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

• ChemBase编号: 570856
• 分子式: C27H36ClFN4O2
• 平均质量: 503.0517432
• 单一同位素质量: 502.25108231
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)NCCO)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: OCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C27H36ClFN4O2/c28-23-6-2-1-5-21(23)19-31-13-11-25(22(20-31)9-10-27(35)30-12-18-34)32-14-16-33(17-15-32)26-8-4-3-7-24(26)29/h1-8,22,25,34H,9-20H2,(H,30,35)/t22-,25+/m0/s1
• InChIKey: PJFWPHVIPAPTGL-WIOPSUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.951735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.56763476
• LogD (pH = 7.4): 1.9141798
• Log P: 3.2012856
• 摩尔折射率: 139.9166 cm^3
• 极化性: 53.63774 Å^3
• 极化表面积: 59.05 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: 2
• Log P: 2.3
• LOG S: -3.58
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 9