4-(3-methylbut-2-en-1-yl)-3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 391214
• 分子式: C21H36N4O3
• 平均质量: 392.53554
• 单一同位素质量: 392.27874103
• SMILES: C(C(=O)N1CCC(CN2CCOCC2)CC1)C1C(=O)NCCN1CC=C(C)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N1CCC(CC1)CN1CCOCC1)C
• InChI: InChI=1S/C21H36N4O3/c1-17(2)3-7-24-10-6-22-21(27)19(24)15-20(26)25-8-4-18(5-9-25)16-23-11-13-28-14-12-23/h3,18-19H,4-16H2,1-2H3,(H,22,27)
• InChIKey: KMIWNDKYJLCPJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylbut-2-en-1-yl)-3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-(3-methylbut-2-en-1-yl)-3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(3-methyl-2-buten-1-yl)-3-{2-[4-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.429296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2416952
• LogD (pH = 7.4): -0.5328777
• Log P: 0.110875644
• 摩尔折射率: 111.4293 cm^3
• 极化性: 43.148003 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -0.01
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6