(3R,5S)-N3-(4-fluorophenyl)-1-[(4-hydroxyphenyl)methyl]-N5-[(2-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 692869
• 分子式: C28H30FN3O4
• 平均质量: 491.5539032
• 单一同位素质量: 491.22203468
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2c(OC)cccc2)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C28H30FN3O4/c1-36-26-5-3-2-4-20(26)15-30-27(34)21-14-22(28(35)31-24-10-8-23(29)9-11-24)18-32(17-21)16-19-6-12-25(33)13-7-19/h2-13,21-22,33H,14-18H2,1H3,(H,30,34)(H,31,35)/t21-,22+/m0/s1
• InChIKey: MMJMYWNCBFYEKM-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-1-[(4-hydroxyphenyl)methyl]-N5-[(2-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-1-[(4-hydroxyphenyl)methyl]-N5-[(2-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-1-(4-hydroxybenzyl)-N'-(2-methoxybenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.58018
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6925992
• LogD (pH = 7.4): 2.3645377
• Log P: 3.4435275
• 摩尔折射率: 137.1838 cm^3
• 极化性: 52.072006 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.81
• LOG S: -4.65
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7