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

• ChemBase编号: 752061
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CCn1ncc(c1)Cl)CC2
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C19H22ClN3O2/c20-15-12-21-23(13-15)8-5-18(25)22-9-6-19(7-10-22)16-4-2-1-3-14(16)11-17(19)24/h1-4,12-13,17,24H,5-11H2
• InChIKey: AFYBKRABFXHAMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7506621
• LogD (pH = 7.4): 1.7506766
• Log P: 1.7506769
• 摩尔折射率: 108.181 cm^3
• 极化性: 37.35224 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.24
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3