methyl 1-{[6-chloro-4-(4-methoxypiperidin-1-yl)quinazolin-2-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 379257
• 分子式: C22H29ClN4O3
• 平均质量: 432.94366
• 单一同位素质量: 432.19281849
• SMILES: c1(c2c(nc(n1)CN1C(C(=O)OC)CCCC1)ccc(c2)Cl)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)c1nc(CN2CCCCC2C(=O)OC)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C22H29ClN4O3/c1-29-16-8-11-26(12-9-16)21-17-13-15(23)6-7-18(17)24-20(25-21)14-27-10-4-3-5-19(27)22(28)30-2/h6-7,13,16,19H,3-5,8-12,14H2,1-2H3
• InChIKey: KMIQTOYCXJDIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[6-chloro-4-(4-methoxypiperidin-1-yl)quinazolin-2-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[6-chloro-4-(4-methoxypiperidin-1-yl)quinazolin-2-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-{[6-chloro-4-(4-methoxy-1-piperidinyl)-2-quinazolinyl]methyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6831174
• LogD (pH = 7.4): 3.719865
• Log P: 3.7203543
• 摩尔折射率: 117.6173 cm^3
• 极化性: 46.359352 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: 6
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.96
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4