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

• ChemBase编号: 387144
• 分子式: C27H38FN5O
• 平均质量: 467.6219232
• 单一同位素质量: 467.30603908
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccncc2)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)Cc1ccncc1)C
• InChI: InChI=1S/C27H38FN5O/c1-21(2)30-27(34)8-7-23-20-31(19-22-9-12-29-13-10-22)14-11-25(23)32-15-17-33(18-16-32)26-6-4-3-5-24(26)28/h3-6,9-10,12-13,21,23,25H,7-8,11,14-20H2,1-2H3,(H,30,34)/t23-,25+/m0/s1
• InChIKey: VSFOVXNOTFVFIV-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-(propan-2-yl)propanamide
• IUPAC传统名: 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-4-ylmethyl)piperidin-3-yl]-N-isopropylpropanamide
• 别名: 3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(4-pyridinylmethyl)-3-piperidinyl]-N-isopropylpropanamide

理论计算性质

JChem

• Log P: 2.8430536
• 摩尔折射率: 135.83 cm^3
• 极化性: 52.08089 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.704906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1428236
• LogD (pH = 7.4): 1.3892436

Provided by Chembridge

• Log P: 1.25
• LOG S: -3.6
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1