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

• ChemBase编号: 410755
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H27N3O/c1-24-20-11-18-6-2-5-17(18)10-19(20)14-22-8-3-4-16(12-22)13-23-9-7-21-15-23/h7,9-11,15-16H,2-6,8,12-14H2,1H3
• InChIKey: LCQXXMGDKUDYNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20897457
• LogD (pH = 7.4): 1.7110821
• Log P: 3.181903
• 摩尔折射率: 98.0368 cm^3
• 极化性: 37.505905 Å^3
• 极化表面积: 30.29 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: 3.09
• LOG S: -3.2
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5