(3R,5S)-N3-(4-fluorophenyl)-N5-(2-hydroxyethyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 564908
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCO)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: OCCNC(=O)[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C26H28FN3O3/c27-23-7-9-24(10-8-23)29-26(33)22-14-21(25(32)28-11-12-31)16-30(17-22)15-18-5-6-19-3-1-2-4-20(19)13-18/h1-10,13,21-22,31H,11-12,14-17H2,(H,28,32)(H,29,33)/t21-,22+/m0/s1
• InChIKey: KQMQRJNWMZLTII-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-N5-(2-hydroxyethyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-N5-(2-hydroxyethyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-N'-(2-hydroxyethyl)-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.157678
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.512497
• LogD (pH = 7.4): 0.91098034
• Log P: 2.8154247
• 摩尔折射率: 126.8696 cm^3
• 极化性: 49.305504 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.58
• LOG S: -3.81
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7