[(3S,5R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 323275
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1c(N2C[C@H](C[C@@H](C2)CO)CN(C)C)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C19H33N5O/c1-22(2)10-14-9-15(13-25)12-24(11-14)18-16-7-5-6-8-17(16)20-19(21-18)23(3)4/h14-15,25H,5-13H2,1-4H3/t14-,15+/m1/s1
• InChIKey: VHJLXZPWGUSJSR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[2-(dimethylamino)-5,6,7,8-tetrahydro-4-quinazolinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5612636
• LogD (pH = 7.4): -0.041698936
• Log P: 2.3640513
• 摩尔折射率: 105.3692 cm^3
• 极化性: 38.96826 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.83
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5