2-[4-(propan-2-yl)morpholin-2-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 586460
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CC1)CC1CN(C(C)C)CCO1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccnc1)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C19H30N4O2/c1-16(2)23-10-11-25-18(15-23)12-19(24)22-8-6-21(7-9-22)14-17-4-3-5-20-13-17/h3-5,13,16,18H,6-12,14-15H2,1-2H3
• InChIKey: PUZORKKVDOKYFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(propan-2-yl)morpholin-2-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
• 别名: 4-isopropyl-2-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4254653
• LogD (pH = 7.4): 0.13468598
• Log P: 0.5141449
• 摩尔折射率: 98.8056 cm^3
• 极化性: 38.70377 Å^3
• 极化表面积: 48.91 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: 0.19
• LOG S: -1.9
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5