(3R,5S)-N-butyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-3-carboxamide

• ChemBase编号: 517203
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: [C@@H]1(C(=O)NCCCC)C[C@H](COc2cc3c(cc2)CCC3)CNC1
• Canonical SMILES: CCCCNC(=O)[C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H30N2O2/c1-2-3-9-22-20(23)18-10-15(12-21-13-18)14-24-19-8-7-16-5-4-6-17(16)11-19/h7-8,11,15,18,21H,2-6,9-10,12-14H2,1H3,(H,22,23)/t15-,18+/m0/s1
• InChIKey: OESBYGJTEWJWHH-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-butyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-butyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-butyl-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.762487
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.06519091
• LogD (pH = 7.4): 1.1193223
• Log P: 3.0884602
• 摩尔折射率: 96.9564 cm^3
• 极化性: 37.90996 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -4.25
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5