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

• ChemBase编号: 429414
• 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)NCc2c(c(OC)ccc2)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C34H43FN4O3/c1-41-32-14-8-11-27(34(32)42-2)23-36-33(40)16-15-28-25-37(24-26-9-4-3-5-10-26)18-17-30(28)38-19-21-39(22-20-38)31-13-7-6-12-29(31)35/h3-14,28,30H,15-25H2,1-2H3,(H,36,40)/t28-,30+/m0/s1
• InChIKey: SAKHSYZAHCVYDC-MFMCTBQISA-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-[(2,3-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[(2,3-dimethoxyphenyl)methyl]propanamide
• 别名: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(2,3-dimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.474479
• 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: 63.9265 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: 3.6
• LOG S: -5.32
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9