1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 818777
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)C2CN(Cc3c(cc4c(c3)CCC4)OC)CCC2)n(ccn1)C
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H27N3O2/c1-23-10-8-22-21(23)20(25)17-7-4-9-24(13-17)14-18-11-15-5-3-6-16(15)12-19(18)26-2/h8,10-12,17H,3-7,9,13-14H2,1-2H3
• InChIKey: URRGJMBXIMFGHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.794337
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0123118
• LogD (pH = 7.4): 2.7323825
• Log P: 3.230665
• 摩尔折射率: 103.3188 cm^3
• 极化性: 39.402283 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.82
• LOG S: -3.18
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5