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

• ChemBase编号: 377072
• 分子式: C27H38FN5O2
• 平均质量: 483.6213232
• 单一同位素质量: 483.3009537
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccncc2)CCC(=O)NCCOC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C27H38FN5O2/c1-35-19-13-30-27(34)7-6-23-21-31(20-22-8-11-29-12-9-22)14-10-25(23)32-15-17-33(18-16-32)26-5-3-2-4-24(26)28/h2-5,8-9,11-12,23,25H,6-7,10,13-21H2,1H3,(H,30,34)/t23-,25+/m0/s1
• InChIKey: SAEZPKIBEGCQOE-UKILVPOCSA-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-4-ylmethyl)piperidin-3-yl]-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-4-ylmethyl)piperidin-3-yl]-N-(2-methoxyethyl)propanamide
• 别名: 3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(4-pyridinylmethyl)-3-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.624361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9631821
• LogD (pH = 7.4): 0.56888515
• Log P: 2.022695
• 摩尔折射率: 137.7061 cm^3
• 极化性: 52.77761 Å^3
• 极化表面积: 60.94 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.97
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 9