N-(2-{[(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidin-3-yl]formamido}ethyl)acetamide

• ChemBase编号: 598142
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@@H]1(C(=O)NCCNC(=O)C)C[C@H](COc2cc3c(cc2)CCC3)CNC1
• Canonical SMILES: CC(=O)NCCNC(=O)[C@H]1CNC[C@H](C1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H29N3O3/c1-14(24)22-7-8-23-20(25)18-9-15(11-21-12-18)13-26-19-6-5-16-3-2-4-17(16)10-19/h5-6,10,15,18,21H,2-4,7-9,11-13H2,1H3,(H,22,24)(H,23,25)/t15-,18+/m0/s1
• InChIKey: NKGCHZGSJWBZDS-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidin-3-yl]formamido}ethyl)acetamide
• IUPAC传统名: N-(2-{[(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidin-3-yl]formamido}ethyl)acetamide
• 别名: (3R,5S)-N-[2-(acetylamino)ethyl]-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.300039
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.367227
• LogD (pH = 7.4): -1.1827136
• Log P: 0.786424
• 摩尔折射率: 100.4764 cm^3
• 极化性: 39.121597 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 1.93
• LOG S: -2.83
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7