4-(1-{6-[4-(prop-2-en-1-yl)piperazin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)morpholine

• ChemBase编号: 399349
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CCN(CC2)CC=C)cc1
• Canonical SMILES: C=CCN1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C22H33N5O2/c1-2-7-24-10-12-26(13-11-24)21-4-3-19(18-23-21)22(28)27-8-5-20(6-9-27)25-14-16-29-17-15-25/h2-4,18,20H,1,5-17H2
• InChIKey: KEPKQJKYDZAJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{6-[4-(prop-2-en-1-yl)piperazin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)morpholine
• IUPAC传统名: 4-(1-{6-[4-(prop-2-en-1-yl)piperazin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)morpholine
• 别名: 4-(1-{[6-(4-allylpiperazin-1-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3354955
• LogD (pH = 7.4): 0.6738196
• Log P: 1.1427423
• 摩尔折射率: 117.2534 cm^3
• 极化性: 44.18542 Å^3
• 极化表面积: 52.15 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: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.49
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5