2-{4-[4-(2-methoxyethoxy)piperidine-1-carbonyl]piperidin-1-yl}-4-methyl-6-(propan-2-yl)quinazoline

• ChemBase编号: 459319
• 分子式: C26H38N4O3
• 平均质量: 454.60492
• 单一同位素质量: 454.2943911
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2CCC(CC2)OCCOC)CC1
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C26H38N4O3/c1-18(2)21-5-6-24-23(17-21)19(3)27-26(28-24)30-11-7-20(8-12-30)25(31)29-13-9-22(10-14-29)33-16-15-32-4/h5-6,17-18,20,22H,7-16H2,1-4H3
• InChIKey: MSKNSXJJZQKJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2-methoxyethoxy)piperidine-1-carbonyl]piperidin-1-yl}-4-methyl-6-(propan-2-yl)quinazoline
• IUPAC传统名: 6-isopropyl-2-{4-[4-(2-methoxyethoxy)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• 别名: 6-isopropyl-2-(4-{[4-(2-methoxyethoxy)-1-piperidinyl]carbonyl}-1-piperidinyl)-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.164986
• LogD (pH = 7.4): 3.2153206
• Log P: 3.2160025
• 摩尔折射率: 131.4739 cm^3
• 极化性: 51.309895 Å^3
• 极化表面积: 67.79 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: 0
• Log P: 2.31
• LOG S: -5.72
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5