1'-[2-(2-methoxy-4-methylphenoxy)ethyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 570299
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: C12(c3c(CC1O)cccc3)CCN(CC2)CCOc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C23H29NO3/c1-17-7-8-20(21(15-17)26-2)27-14-13-24-11-9-23(10-12-24)19-6-4-3-5-18(19)16-22(23)25/h3-8,15,22,25H,9-14,16H2,1-2H3
• InChIKey: MDRGURFOBCATQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(2-methoxy-4-methylphenoxy)ethyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[2-(2-methoxy-4-methylphenoxy)ethyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[2-(2-methoxy-4-methylphenoxy)ethyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.476717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5991038
• LogD (pH = 7.4): 2.321456
• Log P: 3.58009
• 摩尔折射率: 108.0599 cm^3
• 极化性: 41.991066 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.0
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5