{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 860796
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2c(cc3c(c2)CCC3)OC)CC1)O
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C21H29N3O2/c1-23-11-8-22-21(23)20(25)15-6-9-24(10-7-15)14-18-12-16-4-3-5-17(16)13-19(18)26-2/h8,11-13,15,20,25H,3-7,9-10,14H2,1-2H3
• InChIKey: IZCVJLDRHCEJHU-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]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.32871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21555662
• LogD (pH = 7.4): 1.814997
• Log P: 2.6581192
• 摩尔折射率: 104.0238 cm^3
• 极化性: 39.955524 Å^3
• 极化表面积: 50.52 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: 2.56
• LOG S: -2.97
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5