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

• ChemBase编号: 449438
• 分子式: C28H34FN3O2
• 平均质量: 463.5868632
• 单一同位素质量: 463.26350556
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C28H34FN3O2/c1-31(2)13-12-30-28(33)25-15-22(20-34-27-9-5-8-26(29)16-27)18-32(19-25)17-21-10-11-23-6-3-4-7-24(23)14-21/h3-11,14,16,22,25H,12-13,15,17-20H2,1-2H3,(H,30,33)/t22-,25+/m0/s1
• InChIKey: KRXGHEFRIOFJRU-WIOPSUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.172274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.153683
• LogD (pH = 7.4): 1.0963024
• Log P: 4.0152197
• 摩尔折射率: 134.7946 cm^3
• 极化性: 53.398365 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.3
• LOG S: -4.02
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8