2-[2-(1H-imidazol-1-yl)ethyl]-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidine

• ChemBase编号: 544382
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-14-17-6-4-5-16(17)13-19(20)21(25)24-10-3-2-7-18(24)8-11-23-12-9-22-15-23/h9,12-15,18H,2-8,10-11H2,1H3
• InChIKey: SMUVFJKZFVPCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.465445
• LogD (pH = 7.4): 2.9296174
• Log P: 2.9982724
• 摩尔折射率: 102.8923 cm^3
• 极化性: 38.888493 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.05
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5