(3R,5S)-N3-(4-fluorophenyl)-1-[(4-hydroxyphenyl)methyl]-N5-[(4-methylphenyl)methyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 326344
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2ccc(cc2)C)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C28H30FN3O3/c1-19-2-4-20(5-3-19)15-30-27(34)22-14-23(28(35)31-25-10-8-24(29)9-11-25)18-32(17-22)16-21-6-12-26(33)13-7-21/h2-13,22-23,33H,14-18H2,1H3,(H,30,34)(H,31,35)/t22-,23+/m0/s1
• InChIKey: YKYHIMFZRFMRPD-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-1-[(4-hydroxyphenyl)methyl]-N5-[(4-methylphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-1-[(4-hydroxyphenyl)methyl]-N5-[(4-methylphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-1-(4-hydroxybenzyl)-N'-(4-methylbenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.586827
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3432353
• LogD (pH = 7.4): 3.0033805
• Log P: 4.1011376
• 摩尔折射率: 135.7618 cm^3
• 极化性: 51.308765 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: 5.39
• LOG S: -5.13
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7