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

• ChemBase编号: 668298
• 分子式: C24H29FN4O3
• 平均质量: 440.5104632
• 单一同位素质量: 440.22236903
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC2OCCC2)CN(C1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H](C1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C24H29FN4O3/c25-20-3-5-21(6-4-20)28-24(31)19-12-18(23(30)27-13-22-2-1-11-32-22)15-29(16-19)14-17-7-9-26-10-8-17/h3-10,18-19,22H,1-2,11-16H2,(H,27,30)(H,28,31)/t18-,19+,22?/m0/s1
• InChIKey: ASRYGAOPAFTPJJ-ZKTCVHQMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.144412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2557677
• LogD (pH = 7.4): 0.4729891
• Log P: 1.7169665
• 摩尔折射率: 120.2249 cm^3
• 极化性: 45.81082 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.61
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7