1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-(piperazin-1-yl)propan-1-one

• ChemBase编号: 671790
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CCN1CCNCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CCN1CCNCC1
• InChI: InChI=1S/C20H29N3O2/c24-18-15-16-3-1-2-4-17(16)20(18)6-11-23(12-7-20)19(25)5-10-22-13-8-21-9-14-22/h1-4,18,21,24H,5-15H2
• InChIKey: LSVYJJAMYZOHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-(piperazin-1-yl)propan-1-one
• IUPAC传统名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-(piperazin-1-yl)propan-1-one
• 别名: 1'-[3-(1-piperazinyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.4843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8532171
• LogD (pH = 7.4): -1.5037751
• Log P: 0.3997674
• 摩尔折射率: 99.1583 cm^3
• 极化性: 38.723103 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.02
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3