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

• ChemBase编号: 350586
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c2c(c(nc1CNC(=O)C1CN(Cc3occc3)CCC1)C)CCCC2
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H28N4O2/c1-15-18-8-2-3-9-19(18)24-20(23-15)12-22-21(26)16-6-4-10-25(13-16)14-17-7-5-11-27-17/h5,7,11,16H,2-4,6,8-10,12-14H2,1H3,(H,22,26)
• InChIKey: AMWSHIADYPHEES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.947877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54037684
• LogD (pH = 7.4): 1.2384392
• Log P: 2.3741758
• 摩尔折射率: 104.3759 cm^3
• 极化性: 39.9813 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.26
• LOG S: -3.82
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5