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

• ChemBase编号: 863457
• 分子式: C27H29FN4O3
• 平均质量: 476.5425632
• 单一同位素质量: 476.22236903
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCOc2ccccc2)CN(C1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F)NCCOc1ccccc1
• InChI: InChI=1S/C27H29FN4O3/c28-23-6-8-24(9-7-23)31-27(34)22-16-21(18-32(19-22)17-20-10-12-29-13-11-20)26(33)30-14-15-35-25-4-2-1-3-5-25/h1-13,21-22H,14-19H2,(H,30,33)(H,31,34)/t21-,22+/m0/s1
• InChIKey: OWFOVOASCFCHND-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.140747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.030307151
• LogD (pH = 7.4): 1.6984496
• Log P: 2.9424272
• 摩尔折射率: 132.5224 cm^3
• 极化性: 50.571262 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 4.46
• LOG S: -4.39
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9