1-(7-methoxy-4-methylquinazolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide

• ChemBase编号: 368518
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)NC2c3c(CCC2)cccc3)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C26H30N4O2/c1-17-21-11-10-20(32-2)16-24(21)29-26(27-17)30-14-12-19(13-15-30)25(31)28-23-9-5-7-18-6-3-4-8-22(18)23/h3-4,6,8,10-11,16,19,23H,5,7,9,12-15H2,1-2H3,(H,28,31)
• InChIKey: XAUOLTDBLLDPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
• 别名: 1-(7-methoxy-4-methyl-2-quinazolinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.247794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.205421
• LogD (pH = 7.4): 4.385823
• Log P: 4.3887014
• 摩尔折射率: 126.125 cm^3
• 极化性: 49.154892 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 4.66
• LOG S: -6.63
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3