3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-N-(2-methylpropyl)propanamide

• ChemBase编号: 673366
• 分子式: C28H40FN5O
• 平均质量: 481.6485032
• 单一同位素质量: 481.32168915
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ncccc2)CCC(=O)NCC(C)C)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC(CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccn1)C
• InChI: InChI=1S/C28H40FN5O/c1-22(2)19-31-28(35)11-10-23-20-32(21-24-7-5-6-13-30-24)14-12-26(23)33-15-17-34(18-16-33)27-9-4-3-8-25(27)29/h3-9,13,22-23,26H,10-12,14-21H2,1-2H3,(H,31,35)/t23-,26+/m0/s1
• InChIKey: DKFLICZQOOGDHD-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-N-(2-methylpropyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-N-(2-methylpropyl)propanamide
• 别名: 3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(2-pyridinylmethyl)-3-piperidinyl]-N-isobutylpropanamide

理论计算性质

JChem

• Acid pKa: 15.772599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07687335
• LogD (pH = 7.4): 2.329557
• Log P: 3.3954456
• 摩尔折射率: 139.8846 cm^3
• 极化性: 53.923832 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.31
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8