4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}butan-1-one

• ChemBase编号: 864723
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CCCn1nc(cc1C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C22H29N3O2/c1-16-14-17(2)25(23-16)11-5-8-21(27)24-12-9-22(10-13-24)19-7-4-3-6-18(19)15-20(22)26/h3-4,6-7,14,20,26H,5,8-13,15H2,1-2H3
• InChIKey: PKEPXXYBWCYKTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}butan-1-one
• 别名: 1'-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.484297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7631632
• LogD (pH = 7.4): 1.7661861
• Log P: 1.7662249
• 摩尔折射率: 117.8724 cm^3
• 极化性: 40.799324 Å^3

Provided by Chembridge

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.46