1-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 825611
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(C(=O)N2CCOCC2)CC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)N1CCOCC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H29N5O3/c1-14-16(15(2)20(3)19-14)4-5-17(24)21-6-8-22(9-7-21)18(25)23-10-12-26-13-11-23/h4-13H2,1-3H3
• InChIKey: NZBOIHWCJVCEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 4-({4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1-piperazinyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5784364
• LogD (pH = 7.4): -0.57594794
• Log P: -0.5759161
• 摩尔折射率: 110.0927 cm^3
• 极化性: 37.368233 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.19
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3