[3-ethyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]methanol

• ChemBase编号: 617433
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)c1nc2cc(OC)ccc2c(n1)C
• InChI: InChI=1S/C18H25N3O2/c1-4-18(12-22)8-5-9-21(11-18)17-19-13(2)15-7-6-14(23-3)10-16(15)20-17/h6-7,10,22H,4-5,8-9,11-12H2,1-3H3
• InChIKey: JPEHUUNIWJDJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-ethyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]methanol
• IUPAC传统名: [3-ethyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]methanol
• 别名: [3-ethyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7615094
• LogD (pH = 7.4): 2.9398897
• Log P: 2.9427288
• 摩尔折射率: 91.6172 cm^3
• 极化性: 36.089737 Å^3
• 极化表面积: 58.48 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: 2.84
• LOG S: -3.93
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4