(3R,5S)-N-[2-(dimethylamino)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 702354
• 分子式: C23H32F3N5O2
• 平均质量: 467.5276896
• 单一同位素质量: 467.25080995
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCCN(C)C)C[C@@H](C1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1nccn1C)C
• InChI: InChI=1S/C23H32F3N5O2/c1-29(2)9-7-28-22(32)18-11-17(13-31(14-18)15-21-27-8-10-30(21)3)16-33-20-6-4-5-19(12-20)23(24,25)26/h4-6,8,10,12,17-18H,7,9,11,13-16H2,1-3H3,(H,28,32)/t17-,18+/m0/s1
• InChIKey: YPWYOXYWUINISU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(dimethylamino)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(dimethylamino)ethyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-[2-(dimethylamino)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.694689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6549397
• LogD (pH = 7.4): 0.5411641
• Log P: 1.9392622
• 摩尔折射率: 121.2802 cm^3
• 极化性: 45.837433 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 2.82
• LOG S: -3.19
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8