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

• ChemBase编号: 772435
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)C1(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)C1(CCNCC1)Oc1ccc(cc1)C)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-15-6-8-17(9-7-15)27-22(10-12-23-13-11-22)21(26)24-20-18-5-3-2-4-16(18)14-19(20)25/h2-9,19-20,23,25H,10-14H2,1H3,(H,24,26)/t19-,20+/m0/s1
• InChIKey: WGZDUJOYLQZTTL-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.699936
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8977425
• LogD (pH = 7.4): 0.113055445
• Log P: 2.2894118
• 摩尔折射率: 104.117 cm^3
• 极化性: 40.827305 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 3
• Log P: 2.2
• LOG S: -3.75
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4