4-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1-methylpiperidin-4-ol

• ChemBase编号: 713065
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(N1CCC2(c3c(CC2)cccc3)CC1)C1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C20H28N2O2/c1-21-12-10-20(24,11-13-21)18(23)22-14-8-19(9-15-22)7-6-16-4-2-3-5-17(16)19/h2-5,24H,6-15H2,1H3
• InChIKey: RTZBCWHVYFDBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1-methylpiperidin-4-ol
• IUPAC传统名: 4-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1-methylpiperidin-4-ol
• 别名: 4-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-1-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.72785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2085885
• LogD (pH = 7.4): 0.5647497
• Log P: 1.4757009
• 摩尔折射率: 95.9521 cm^3
• 极化性: 37.19869 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1