{1-[7-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2H-[1,3]dioxolo[4,5-g]quinolin-6-yl]piperidin-3-yl}methanol

• ChemBase编号: 383852
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(nc2c(cc1CNCCC1=CCCCC1)cc1c(c2)OCO1)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc3OCOc3cc2cc1CNCCC1=CCCCC1
• InChI: InChI=1S/C25H33N3O3/c29-16-19-7-4-10-28(15-19)25-21(14-26-9-8-18-5-2-1-3-6-18)11-20-12-23-24(31-17-30-23)13-22(20)27-25/h5,11-13,19,26,29H,1-4,6-10,14-17H2
• InChIKey: WYZORCBKKLICDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[7-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2H-[1,3]dioxolo[4,5-g]quinolin-6-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[7-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2H-[1,3]dioxolo[4,5-g]quinolin-6-yl]piperidin-3-yl}methanol
• 别名: {1-[7-({[2-(1-cyclohexen-1-yl)ethyl]amino}methyl)[1,3]dioxolo[4,5-g]quinolin-6-yl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430692
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.74552447
• LogD (pH = 7.4): 2.010721
• Log P: 3.9105198
• 摩尔折射率: 123.4528 cm^3
• 极化性: 48.612637 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.06
• LOG S: -4.99
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 7