{1-[5-(cyclopentylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl}methanol

• ChemBase编号: 463939
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(nc2c(C(NC3CCCC3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC1CCCC1
• InChI: InChI=1S/C19H30N4O/c24-13-14-8-10-23(11-9-14)19-20-12-16-17(6-3-7-18(16)22-19)21-15-4-1-2-5-15/h12,14-15,17,21,24H,1-11,13H2
• InChIKey: ZOUKAUZMIBWDDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7960989
• LogD (pH = 7.4): 0.2164163
• Log P: 2.3909853
• 摩尔折射率: 97.0584 cm^3
• 极化性: 37.177742 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.13
• LOG S: -3.94
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4