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

• ChemBase编号: 326207
• 分子式: C28H39FN4O2
• 平均质量: 482.6332632
• 单一同位素质量: 482.30570473
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCCOC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C28H39FN4O2/c1-35-20-14-30-28(34)12-11-24-22-31(21-23-7-3-2-4-8-23)15-13-26(24)32-16-18-33(19-17-32)27-10-6-5-9-25(27)29/h2-10,24,26H,11-22H2,1H3,(H,30,34)/t24-,26+/m0/s1
• InChIKey: YOUBLEBMSJRCHN-AZGAKELHSA-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-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-methoxyethyl)propanamide
• 别名: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.806531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.041969
• LogD (pH = 7.4): 1.3947366
• Log P: 3.2403674
• 摩尔折射率: 139.863 cm^3
• 极化性: 53.673077 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.68
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9