6-(cyclopentylmethyl)-2-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 595133
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(nc(cc(=O)[nH]1)CC1CCCC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=c1cc(CC2CCCC2)nc([nH]1)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C22H29N3O/c26-21-15-20(14-17-6-2-3-7-17)23-22(24-21)19-10-8-18(9-11-19)16-25-12-4-1-5-13-25/h8-11,15,17H,1-7,12-14,16H2,(H,23,24,26)
• InChIKey: KQXWRBMOOBSDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopentylmethyl)-2-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(cyclopentylmethyl)-2-[4-(piperidin-1-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(cyclopentylmethyl)-2-[4-(piperidin-1-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.725404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7876908
• LogD (pH = 7.4): 2.3415797
• Log P: 3.439649
• 摩尔折射率: 107.5974 cm^3
• 极化性: 40.823467 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.54
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5