2-{3-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-6-ethoxy-4-methylquinazoline

• ChemBase编号: 758961
• 分子式: C29H34N6O2
• 平均质量: 498.61926
• 单一同位素质量: 498.27432436
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N2CCC(c3nc4c([nH]3)cccc4)CC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C29H34N6O2/c1-3-37-22-10-11-24-23(17-22)19(2)30-29(33-24)35-14-6-7-21(18-35)28(36)34-15-12-20(13-16-34)27-31-25-8-4-5-9-26(25)32-27/h4-5,8-11,17,20-21H,3,6-7,12-16,18H2,1-2H3,(H,31,32)
• InChIKey: YGHLVRNMVYDLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-6-ethoxy-4-methylquinazoline
• IUPAC传统名: 2-{3-[4-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-6-ethoxy-4-methylquinazoline
• 别名: 2-(3-{[4-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1-piperidinyl)-6-ethoxy-4-methylquinazoline

理论计算性质

JChem

• Acid pKa: 11.75532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8364365
• LogD (pH = 7.4): 4.086791
• Log P: 4.090852
• 摩尔折射率: 143.9693 cm^3
• 极化性: 57.24384 Å^3
• 极化表面积: 87.24 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: 5
• 质子供体: 1
• Log P: 4.93
• LOG S: -8.43
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3