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

• ChemBase编号: 343331
• 分子式: C28H38FN3O4
• 平均质量: 499.6174232
• 单一同位素质量: 499.28463493
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(c(cc2)OC)OC)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H38FN3O4/c1-34-26-10-8-21(18-27(26)35-2)19-30-13-12-24(22(20-30)9-11-28(33)36-3)31-14-16-32(17-15-31)25-7-5-4-6-23(25)29/h4-8,10,18,22,24H,9,11-17,19-20H2,1-3H3/t22-,24+/m0/s1
• InChIKey: JTJRUEJLYROOPA-LADGPHEKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-1-(3,4-dimethoxybenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.56726646
• LogD (pH = 7.4): 2.0537617
• Log P: 3.7011611
• 摩尔折射率: 139.7961 cm^3
• 极化性: 53.89981 Å^3
• 极化表面积: 54.48 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: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.54
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7