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

• ChemBase编号: 627139
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: [C@@H]1(C(=O)NCCCOC)C[C@H](COc2cc3c(cc2)CCC3)CNC1
• Canonical SMILES: COCCCNC(=O)[C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H30N2O3/c1-24-9-3-8-22-20(23)18-10-15(12-21-13-18)14-25-19-7-6-16-4-2-5-17(16)11-19/h6-7,11,15,18,21H,2-5,8-10,12-14H2,1H3,(H,22,23)/t15-,18+/m0/s1
• InChIKey: XZCXBQKWIRNTRW-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.644236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3761057
• LogD (pH = 7.4): -0.19159245
• Log P: 1.7775455
• 摩尔折射率: 98.9917 cm^3
• 极化性: 38.599457 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.57
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7