(3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 612272
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc3c(OCO3)cc2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C28H35N3O4/c1-18(2)14-31-15-22(27(32)29-13-19-6-9-25-26(10-19)35-17-34-25)11-23(16-31)28(33)30-24-8-7-20-4-3-5-21(20)12-24/h6-10,12,18,22-23H,3-5,11,13-17H2,1-2H3,(H,29,32)(H,30,33)/t22-,23+/m0/s1
• InChIKey: JEQGWHIJSYIIQV-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dihydro-1H-inden-5-yl)-1-isobutyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.233032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.79426473
• LogD (pH = 7.4): 1.7502483
• Log P: 4.24857
• 摩尔折射率: 136.303 cm^3
• 极化性: 52.325226 Å^3
• 极化表面积: 79.9 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: 5.51
• LOG S: -5.15
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6