6-ethoxy-2-{4-[4-(4-methoxybenzoyl)piperazin-1-yl]piperidin-1-yl}-4-methylquinazoline

• ChemBase编号: 329272
• 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)N1CCC(N2CCN(C(=O)c3ccc(cc3)OC)CC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)N1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C28H35N5O3/c1-4-36-24-9-10-26-25(19-24)20(2)29-28(30-26)33-13-11-22(12-14-33)31-15-17-32(18-16-31)27(34)21-5-7-23(35-3)8-6-21/h5-10,19,22H,4,11-18H2,1-3H3
• InChIKey: CLSLAXMNJCDOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-2-{4-[4-(4-methoxybenzoyl)piperazin-1-yl]piperidin-1-yl}-4-methylquinazoline
• IUPAC传统名: 6-ethoxy-2-{4-[4-(4-methoxybenzoyl)piperazin-1-yl]piperidin-1-yl}-4-methylquinazoline
• 别名: 6-ethoxy-2-{4-[4-(4-methoxybenzoyl)-1-piperazinyl]-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): 1.6119219
• LogD (pH = 7.4): 3.12924
• Log P: 3.3397224
• 摩尔折射率: 141.8845 cm^3
• 极化性: 54.89329 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: 6
• 质子供体: 0
• Log P: 4.73
• LOG S: -5.9
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3