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

• ChemBase编号: 473036
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c1(nc2c(C(NC3CCCCCCC3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC1CCCCCCC1
• InChI: InChI=1S/C22H36N4O/c27-16-17-11-13-26(14-12-17)22-23-15-19-20(9-6-10-21(19)25-22)24-18-7-4-2-1-3-5-8-18/h15,17-18,20,24,27H,1-14,16H2
• InChIKey: NRWFVOOOYCFPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(cyclooctylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[5-(cyclooctylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl}methanol
• 别名: {1-[5-(cyclooctylamino)-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): 0.51890117
• LogD (pH = 7.4): 1.3812604
• Log P: 3.7246912
• 摩尔折射率: 110.8614 cm^3
• 极化性: 42.70452 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: 3.81
• LOG S: -4.63
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4