3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide

• ChemBase编号: 314229
• 分子式: C34H43FN4O3
• 平均质量: 574.7286232
• 单一同位素质量: 574.33191948
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCc2cc(cc(c2)OC)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1cc(CNC(=O)CC[C@H]2CN(CC[C@H]2N2CCN(CC2)c2ccccc2F)Cc2ccccc2)cc(c1)OC
• InChI: InChI=1S/C34H43FN4O3/c1-41-29-20-27(21-30(22-29)42-2)23-36-34(40)13-12-28-25-37(24-26-8-4-3-5-9-26)15-14-32(28)38-16-18-39(19-17-38)33-11-7-6-10-31(33)35/h3-11,20-22,28,32H,12-19,23-25H2,1-2H3,(H,36,40)/t28-,32+/m0/s1
• InChIKey: HPSLQNLRKJHICK-GMCHKSTQSA-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-[(3,5-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
• 别名: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(3,5-dimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.46904
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41413715
• LogD (pH = 7.4): 2.8508427
• Log P: 4.6964736
• 摩尔折射率: 166.3585 cm^3
• 极化性: 63.92477 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.23
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9