1-(7-methoxy-4-methylquinazolin-2-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 399409
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)N[C@@H](c2ccc(cc2)OC)C)CC1
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)OC)C
• InChI: InChI=1S/C25H30N4O3/c1-16(18-5-7-20(31-3)8-6-18)26-24(30)19-11-13-29(14-12-19)25-27-17(2)22-10-9-21(32-4)15-23(22)28-25/h5-10,15-16,19H,11-14H2,1-4H3,(H,26,30)/t16-/m1/s1
• InChIKey: BFJWFCALXYVZAS-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-(7-methoxy-4-methyl-2-quinazolinyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.093254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4755318
• LogD (pH = 7.4): 3.6559336
• Log P: 3.6588123
• 摩尔折射率: 124.8252 cm^3
• 极化性: 48.7855 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.98
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4