4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 727408
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C20H34N4O2/c1-16-15-17(2)24(21-16)8-4-5-20(25)23-9-6-19(7-10-23)18(3)22-11-13-26-14-12-22/h15,18-19H,4-14H2,1-3H3
• InChIKey: BYESFCLAFUSVCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}butan-1-one
• 别名: 4-(1-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5340036
• LogD (pH = 7.4): 0.24242914
• Log P: 1.0615855
• 摩尔折射率: 115.6196 cm^3
• 极化性: 40.255047 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.29
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6