4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidine

• ChemBase编号: 393424
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1(c(ncc1)C1CCN(c2c3c(nc(c2)C)cc2c(c3)OCO2)CC1)CC1CC1
• Canonical SMILES: Cc1cc(N2CCC(CC2)c2nccn2CC2CC2)c2c(n1)cc1c(c2)OCO1
• InChI: InChI=1S/C23H26N4O2/c1-15-10-20(18-11-21-22(29-14-28-21)12-19(18)25-15)26-7-4-17(5-8-26)23-24-6-9-27(23)13-16-2-3-16/h6,9-12,16-17H,2-5,7-8,13-14H2,1H3
• InChIKey: LDVBILLPAUJPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidine
• 别名: 8-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methyl[1,3]dioxolo[4,5-g]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52481186
• LogD (pH = 7.4): 1.8926713
• Log P: 3.2720983
• 摩尔折射率: 110.7967 cm^3
• 极化性: 43.66422 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.32
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4