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

• ChemBase编号: 344652
• 分子式: C22H32FN3O3
• 平均质量: 405.5061832
• 单一同位素质量: 405.24277012
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC2OCCC2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)NCC1CCCO1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C22H32FN3O3/c1-15(2)12-26-13-16(21(27)24-11-20-4-3-9-29-20)10-17(14-26)22(28)25-19-7-5-18(23)6-8-19/h5-8,15-17,20H,3-4,9-14H2,1-2H3,(H,24,27)(H,25,28)/t16-,17+,20?/m0/s1
• InChIKey: RHFAKRAIGLMDOD-QJNHQHDKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9921579
• LogD (pH = 7.4): 0.019046118
• Log P: 2.454469
• 摩尔折射率: 111.5134 cm^3
• 极化性: 42.641644 Å^3
• 极化表面积: 70.67 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: 4.35
• LOG S: -4.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6