(3S,4S)-4-[(dimethylamino)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-ol

• ChemBase编号: 634549
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1C[C@H]([C@H](CN(C)C)CC1)O
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CC[C@H]([C@@H](C1)O)CN(C)C
• InChI: InChI=1S/C18H26N4O2/c1-12-15-6-5-14(24-4)9-16(15)20-18(19-12)22-8-7-13(10-21(2)3)17(23)11-22/h5-6,9,13,17,23H,7-8,10-11H2,1-4H3/t13-,17+/m0/s1
• InChIKey: KETDHDZACVZWHV-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[(dimethylamino)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-[(dimethylamino)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-4-[(dimethylamino)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.518251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8930088
• LogD (pH = 7.4): -0.36290985
• Log P: 1.6396513
• 摩尔折射率: 95.7616 cm^3
• 极化性: 37.614998 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 1.32
• LOG S: -1.73
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4