methyl 3-[(3S,4R)-1-(1-methylpiperidin-4-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate

• ChemBase编号: 864918
• 分子式: C26H39F3N4O2
• 平均质量: 496.6086696
• 单一同位素质量: 496.30251117
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)OC)C1CCN(CC1)C
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C1CCN(CC1)C
• InChI: InChI=1S/C26H39F3N4O2/c1-30-11-8-22(9-12-30)33-13-10-24(20(19-33)6-7-25(34)35-2)32-16-14-31(15-17-32)23-5-3-4-21(18-23)26(27,28)29/h3-5,18,20,22,24H,6-17,19H2,1-2H3/t20-,24+/m0/s1
• InChIKey: BPVYYWZGXDENQT-GBXCKJPGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-(1-methylpiperidin-4-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-(1-methylpiperidin-4-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-1'-methyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1,4'-bipiperidin-3-yl)propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7506733
• LogD (pH = 7.4): -0.4194228
• Log P: 3.0539832
• 摩尔折射率: 133.4655 cm^3
• 极化性: 50.590122 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.45
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6