(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 375853
• 分子式: C27H33FN4O4
• 平均质量: 496.5737232
• 单一同位素质量: 496.24858378
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2cccc(c2)F)C[C@H](C1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C27H33FN4O4/c1-34-25-7-6-19(11-26(25)35-2)14-32-15-20(17-36-24-5-3-4-22(28)12-24)10-21(16-32)27(33)30-9-8-23-13-29-18-31-23/h3-7,11-13,18,20-21H,8-10,14-17H2,1-2H3,(H,29,31)(H,30,33)/t20-,21+/m0/s1
• InChIKey: DMSXOBNNQLZNCL-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.08882
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9664778
• LogD (pH = 7.4): 1.5353566
• Log P: 2.6162438
• 摩尔折射率: 134.9963 cm^3
• 极化性: 52.139553 Å^3
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.9
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 9