4-(4-chlorophenyl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}butan-1-one

• ChemBase编号: 365412
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncccn1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O/c20-16-7-5-15(6-8-16)3-1-4-18(25)24-13-9-17(10-14-24)23-19-21-11-2-12-22-19/h2,5-8,11-12,17H,1,3-4,9-10,13-14H2,(H,21,22,23)
• InChIKey: DNAKQTJNPSUHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]butan-1-one
• 别名: N-{1-[4-(4-chlorophenyl)butanoyl]-4-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.167882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7792788
• LogD (pH = 7.4): 2.782481
• Log P: 2.782522
• 摩尔折射率: 101.3131 cm^3
• 极化性: 38.193108 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.75
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6