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

• ChemBase编号: 580588
• 分子式: C29H36FN3O2
• 平均质量: 477.6134432
• 单一同位素质量: 477.27915563
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(CCCNC(=O)[C@H]1CN(C[C@H](C1)COc1cccc(c1)F)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C29H36FN3O2/c1-32(2)14-6-13-31-29(34)26-16-23(21-35-28-10-5-9-27(30)17-28)19-33(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,31,34)/t23-,26+/m0/s1
• InChIKey: VFTLFCDBGWRKJF-JYFHCDHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.257382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5294335
• LogD (pH = 7.4): 0.40325624
• Log P: 4.0751796
• 摩尔折射率: 139.66 cm^3
• 极化性: 55.2433 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 5.53
• LOG S: -4.43
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9