2-[4-(3-methoxypiperidine-1-carbonyl)piperidin-1-yl]-4,6,7-trimethylquinazoline

• ChemBase编号: 838160
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)N2CC(OC)CCC2)CC1
• Canonical SMILES: COC1CCCN(C1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C23H32N4O2/c1-15-12-20-17(3)24-23(25-21(20)13-16(15)2)26-10-7-18(8-11-26)22(28)27-9-5-6-19(14-27)29-4/h12-13,18-19H,5-11,14H2,1-4H3
• InChIKey: JCNLTHXRYKXVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methoxypiperidine-1-carbonyl)piperidin-1-yl]-4,6,7-trimethylquinazoline
• IUPAC传统名: 2-[4-(3-methoxypiperidine-1-carbonyl)piperidin-1-yl]-4,6,7-trimethylquinazoline
• 别名: 2-{4-[(3-methoxy-1-piperidinyl)carbonyl]-1-piperidinyl}-4,6,7-trimethylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2976825
• LogD (pH = 7.4): 3.4989152
• Log P: 3.5022147
• 摩尔折射率: 116.1012 cm^3
• 极化性: 45.016644 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -5.04
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2