N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 504781
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nc2c(c(n1)C)CCCC2)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C23H29N5O2/c1-16-19-7-2-3-8-20(19)27-21(26-16)11-13-25-23(30)17-9-10-22(29)28(14-17)15-18-6-4-5-12-24-18/h4-6,12,17H,2-3,7-11,13-15H2,1H3,(H,25,30)
• InChIKey: WXWLIDAJKHFPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.243988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5356249
• LogD (pH = 7.4): 1.553524
• Log P: 1.5537572
• 摩尔折射率: 113.6308 cm^3
• 极化性: 43.747787 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -4.41
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6