1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one

• ChemBase编号: 500323
• 分子式: C23H26ClN5O2
• 平均质量: 439.93784
• 单一同位素质量: 439.17750278
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1CC(C(=O)c3c(cc(cc3)Cl)C)CCC1)C)ncn2
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C23H26ClN5O2/c1-14-11-18(24)6-7-19(14)22(31)17-5-4-10-28(12-17)21(30)9-8-20-15(2)27-23-25-13-26-29(23)16(20)3/h6-7,11,13,17H,4-5,8-10,12H2,1-3H3
• InChIKey: IAGFTRRDULKBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propan-1-one
• 别名: (4-chloro-2-methylphenyl){1-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.456797
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3669324
• LogD (pH = 7.4): 3.3669338
• Log P: 3.3669338
• 摩尔折射率: 132.7613 cm^3
• 极化性: 45.406628 Å^3
• 极化表面积: 80.46 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: 6
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.7
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 5