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

• ChemBase编号: 863952
• 分子式: C29H39F3N4O
• 平均质量: 516.6413696
• 单一同位素质量: 516.30759655
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)Nc1cc(ccc1)C)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C29H39F3N4O/c1-21(2)36-13-12-27(23(20-36)10-11-28(37)33-25-8-4-6-22(3)18-25)35-16-14-34(15-17-35)26-9-5-7-24(19-26)29(30,31)32/h4-9,18-19,21,23,27H,10-17,20H2,1-3H3,(H,33,37)/t23-,27+/m0/s1
• InChIKey: ADFCBDUVKKCZJW-WNCULLNHSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-((3S*,4R*)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90915495
• LogD (pH = 7.4): 3.3764431
• Log P: 5.6023893
• 摩尔折射率: 145.7312 cm^3
• 极化性: 54.163048 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.04
• LOG S: -6.5
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6