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

• ChemBase编号: 453036
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)nc(nc2c1CCCC2)N1CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1nc(nc2c1CCCC2)N1CCCC1
• InChI: InChI=1S/C25H32N4O2/c1-31-19-10-8-9-18(17-19)22-13-4-5-16-29(22)24(30)23-20-11-2-3-12-21(20)26-25(27-23)28-14-6-7-15-28/h8-10,17,22H,2-7,11-16H2,1H3
• InChIKey: FORFVWWKIDRHHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 4-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• 别名: 4-{[2-(3-methoxyphenyl)-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): 4.7291703
• LogD (pH = 7.4): 4.729309
• Log P: 4.729311
• 摩尔折射率: 123.0841 cm^3
• 极化性: 46.225468 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.76
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3