6-ethoxy-2-{3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline

• ChemBase编号: 316778
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C28H35N5O3/c1-4-36-22-11-12-24-23(18-22)20(2)29-28(30-24)33-13-7-8-21(19-33)27(34)32-16-14-31(15-17-32)25-9-5-6-10-26(25)35-3/h5-6,9-12,18,21H,4,7-8,13-17,19H2,1-3H3
• InChIKey: FFBREORPHWPTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-2-{3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• IUPAC传统名: 6-ethoxy-2-{3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• 别名: 6-ethoxy-2-(3-{[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.9459276
• LogD (pH = 7.4): 3.991778
• Log P: 3.9923954
• 摩尔折射率: 141.8337 cm^3
• 极化性: 54.72604 Å^3
• 极化表面积: 71.03 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: 4.5
• LOG S: -7.0
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3