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

• ChemBase编号: 849983
• 分子式: C29H39F3N4O2
• 平均质量: 532.6407696
• 单一同位素质量: 532.30251117
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)Nc1cc(OC)ccc1)C(C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C29H39F3N4O2/c1-21(2)36-13-12-27(22(20-36)10-11-28(37)33-24-7-5-9-26(19-24)38-3)35-16-14-34(15-17-35)25-8-4-6-23(18-25)29(30,31)32/h4-9,18-19,21-22,27H,10-17,20H2,1-3H3,(H,33,37)/t22-,27+/m0/s1
• InChIKey: OUIPCFGSTDHGNE-WXVAWEFUSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-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-methoxyphenyl)propanamide
• 别名: 3-((3S*,4R*)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23806235
• LogD (pH = 7.4): 2.7053506
• Log P: 4.931297
• 摩尔折射率: 147.1532 cm^3
• 极化性: 54.94086 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.78
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6