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

• ChemBase编号: 348266
• 分子式: C28H38ClFN4O
• 平均质量: 501.0789232
• 单一同位素质量: 500.27181776
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)NC(C)C)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC(NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl)C
• InChI: InChI=1S/C28H38ClFN4O/c1-21(2)31-28(35)12-11-23-20-32(19-22-7-3-4-8-24(22)29)14-13-26(23)33-15-17-34(18-16-33)27-10-6-5-9-25(27)30/h3-10,21,23,26H,11-20H2,1-2H3,(H,31,35)/t23-,26+/m0/s1
• InChIKey: ZRJLDQPDVGNSII-JYFHCDHNSA-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-(propan-2-yl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-isopropylpropanamide
• 别名: 3-{(3S*,4R*)-1-(2-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.177515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8958502
• LogD (pH = 7.4): 3.3776648
• Log P: 4.6647706
• 摩尔折射率: 142.7917 cm^3
• 极化性: 54.847015 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.59
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7