4-[3-(benzyloxy)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 478640
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(nc(C(=O)N2CC(OCc3ccccc3)CCC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C25H32N4O2/c30-24(29-16-8-11-20(17-29)31-18-19-9-2-1-3-10-19)23-21-12-4-5-13-22(21)26-25(27-23)28-14-6-7-15-28/h1-3,9-10,20H,4-8,11-18H2
• InChIKey: VLUUMQWSHPPODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(benzyloxy)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 4-[3-(benzyloxy)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• 别名: 4-{[3-(benzyloxy)-1-piperidinyl]carbonyl}-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3952937
• LogD (pH = 7.4): 4.3954363
• Log P: 4.3954377
• 摩尔折射率: 123.0634 cm^3
• 极化性: 46.241188 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -6.05
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5