1-(carbamoylmethyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 577569
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H21N5O3/c18-14(23)10-22-7-3-4-11(9-22)16(24)19-8-15-20-13-6-2-1-5-12(13)17(25)21-15/h1-2,5-6,11H,3-4,7-10H2,(H2,18,23)(H,19,24)(H,20,21,25)
• InChIKey: GKZDWDCBPKQWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.657441
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.147129
• LogD (pH = 7.4): -1.4599645
• Log P: -1.0182687
• 摩尔折射率: 93.6725 cm^3
• 极化性: 34.82144 Å^3
• 极化表面积: 116.89 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: 5
• 质子供体: 3
• Log P: -0.92
• LOG S: -2.23
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 5