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

• ChemBase编号: 521607
• 分子式: C23H29FN4O2
• 平均质量: 412.5003632
• 单一同位素质量: 412.22745441
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC(C)C)CN(C1)Cc1ccncc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C23H29FN4O2/c1-16(2)12-26-22(29)18-11-19(23(30)27-21-5-3-20(24)4-6-21)15-28(14-18)13-17-7-9-25-10-8-17/h3-10,16,18-19H,11-15H2,1-2H3,(H,26,29)(H,27,30)/t18-,19+/m0/s1
• InChIKey: JUMPLJZRXXKUJL-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.170023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43005398
• LogD (pH = 7.4): 1.2987028
• Log P: 2.5426807
• 摩尔折射率: 115.7144 cm^3
• 极化性: 43.98314 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 3.69
• LOG S: -3.61
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6