(3R,5S)-N-[3-(dimethylamino)propyl]-1-(naphthalen-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 776500
• 分子式: C30H36F3N3O2
• 平均质量: 527.6209496
• 单一同位素质量: 527.27596207
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C30H36F3N3O2/c1-35(2)14-6-13-34-29(37)26-16-23(21-38-28-10-5-9-27(17-28)30(31,32)33)19-36(20-26)18-22-11-12-24-7-3-4-8-25(24)15-22/h3-5,7-12,15,17,23,26H,6,13-14,16,18-21H2,1-2H3,(H,34,37)/t23-,26+/m0/s1
• InChIKey: PFPGYUYIMNCGQA-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[3-(dimethylamino)propyl]-1-(naphthalen-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[3-(dimethylamino)propyl]-1-(naphthalen-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-[3-(dimethylamino)propyl]-1-(2-naphthylmethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.958046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8015082
• LogD (pH = 7.4): 1.1206802
• Log P: 4.810326
• 摩尔折射率: 145.4173 cm^3
• 极化性: 56.459236 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 6.38
• LOG S: -5.56
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9