3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide

• ChemBase编号: 425885
• 分子式: C24H32N6O
• 平均质量: 420.55048
• 单一同位素质量: 420.26375967
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NC1CN(CCCc3ccccc3)CCC1)C)ncn2
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C24H32N6O/c1-18-22(19(2)30-24(27-18)25-17-26-30)12-13-23(31)28-21-11-7-15-29(16-21)14-6-10-20-8-4-3-5-9-20/h3-5,8-9,17,21H,6-7,10-16H2,1-2H3,(H,28,31)
• InChIKey: DRQOPDXOTFTBLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-phenylpropyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.501294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.017375404
• LogD (pH = 7.4): 1.6974058
• Log P: 2.9844465
• 摩尔折射率: 135.1725 cm^3
• 极化性: 46.82306 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.55
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 8