N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}cyclopentanecarboxamide

• ChemBase编号: 683877
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(nc2c(C(NC(=O)C3CCCC3)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)C1CCCC1
• InChI: InChI=1S/C20H30N4O2/c25-13-14-8-10-24(11-9-14)20-21-12-16-17(6-3-7-18(16)23-20)22-19(26)15-4-1-2-5-15/h12,14-15,17,25H,1-11,13H2,(H,22,26)
• InChIKey: LJCCZFZQJQFLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}cyclopentanecarboxamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}cyclopentanecarboxamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.993246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0853798
• LogD (pH = 7.4): 2.0914056
• Log P: 2.091483
• 摩尔折射率: 101.9156 cm^3
• 极化性: 38.71339 Å^3
• 极化表面积: 78.35 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: 1.57
• LOG S: -4.79
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4