N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 569318
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)N[C@@H]1c2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)N[C@H]1CCc2c1cccc2
• InChI: InChI=1S/C22H26N2O2/c1-16-6-9-18(10-7-16)26-22(12-14-23-15-13-22)21(25)24-20-11-8-17-4-2-3-5-19(17)20/h2-7,9-10,20,23H,8,11-15H2,1H3,(H,24,25)/t20-/m0/s1
• InChIKey: XYIIXDWBEYTRDH-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.52809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17715631
• LogD (pH = 7.4): 1.187925
• Log P: 3.3643155
• 摩尔折射率: 102.7555 cm^3
• 极化性: 40.219498 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.43
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4