3-phenyl-1-{1-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 490771
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(nc(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nc(nc2c1CCCC2)N1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c32-24(15-14-20-9-2-1-3-10-20)21-11-8-18-31(19-21)26(33)25-22-12-4-5-13-23(22)28-27(29-25)30-16-6-7-17-30/h1-3,9-10,21H,4-8,11-19H2
• InChIKey: OGASHJWBNQFDGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{1-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 3-phenyl-1-{1-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]piperidin-3-yl}propan-1-one
• 别名: 3-phenyl-1-(1-{[2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinyl]carbonyl}-3-piperidinyl)-1-propanone

理论计算性质

JChem

• Acid pKa: 19.646006
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.089782
• LogD (pH = 7.4): 5.089926
• Log P: 5.0899277
• 摩尔折射率: 131.298 cm^3
• 极化性: 49.308174 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -6.61
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6