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

• ChemBase编号: 445405
• 分子式: C28H32FN3O3
• 平均质量: 477.5703832
• 单一同位素质量: 477.24277012
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCCOC)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCNC(=O)[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C28H32FN3O3/c1-35-14-4-13-30-27(33)23-16-24(28(34)31-26-11-9-25(29)10-12-26)19-32(18-23)17-20-7-8-21-5-2-3-6-22(21)15-20/h2-3,5-12,15,23-24H,4,13-14,16-19H2,1H3,(H,30,33)(H,31,34)/t23-,24+/m0/s1
• InChIKey: HCDUORYSSHAPNC-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.188546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19058906
• LogD (pH = 7.4): 1.6140661
• Log P: 3.5185108
• 摩尔折射率: 136.4862 cm^3
• 极化性: 53.06306 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 5.46
• LOG S: -4.84
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8