1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one

• ChemBase编号: 531261
• 分子式: C28H43F3N4O
• 平均质量: 508.6624296
• 单一同位素质量: 508.33889668
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)N1CCC(CC1)C)C(C)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C28H43F3N4O/c1-21(2)35-14-11-26(23(20-35)7-8-27(36)34-12-9-22(3)10-13-34)33-17-15-32(16-18-33)25-6-4-5-24(19-25)28(29,30)31/h4-6,19,21-23,26H,7-18,20H2,1-3H3/t23-,26+/m0/s1
• InChIKey: TWNPEXXIVCETRS-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: 1-{(3S*,4R*)-1-isopropyl-3-[3-(4-methyl-1-piperidinyl)-3-oxopropyl]-4-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26077417
• LogD (pH = 7.4): 2.2065146
• Log P: 4.432461
• 摩尔折射率: 140.7189 cm^3
• 极化性: 53.153984 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.58
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5