7-methoxy-4-methyl-2-{4-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline

• ChemBase编号: 315392
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)N2CC(COc3ccc(cc3)C)CCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C29H36N4O3/c1-20-6-8-24(9-7-20)36-19-22-5-4-14-33(18-22)28(34)23-12-15-32(16-13-23)29-30-21(2)26-11-10-25(35-3)17-27(26)31-29/h6-11,17,22-23H,4-5,12-16,18-19H2,1-3H3
• InChIKey: VLELRBPDGZPETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-4-methyl-2-{4-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• IUPAC传统名: 7-methoxy-4-methyl-2-{4-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• 别名: 7-methoxy-4-methyl-2-[4-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-1-piperidinyl]quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.38362
• LogD (pH = 7.4): 4.564023
• Log P: 4.5669017
• 摩尔折射率: 141.9719 cm^3
• 极化性: 55.353943 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -6.87
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5