7-methoxy-2-[3-(4-methoxypiperidine-1-carbonyl)piperidin-1-yl]-4-methylquinazoline

• ChemBase编号: 326539
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)N2CCC(CC2)OC)CCC1
• Canonical SMILES: COC1CCN(CC1)C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)OC
• InChI: InChI=1S/C22H30N4O3/c1-15-19-7-6-18(29-3)13-20(19)24-22(23-15)26-10-4-5-16(14-26)21(27)25-11-8-17(28-2)9-12-25/h6-7,13,16-17H,4-5,8-12,14H2,1-3H3
• InChIKey: KEUKALSTEVNVJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8354212
• LogD (pH = 7.4): 2.0133743
• Log P: 2.016205
• 摩尔折射率: 112.5488 cm^3
• 极化性: 44.00344 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.75
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2