1-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(pyrimidin-2-yl)ethan-1-one

• ChemBase编号: 490293
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3ncccn3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1)Cc1ncccn1
• InChI: InChI=1S/C21H31N5O3/c27-20(15-19-22-6-2-7-23-19)24-9-4-18(5-10-24)26-8-1-3-17(16-26)21(28)25-11-13-29-14-12-25/h2,6-7,17-18H,1,3-5,8-16H2
• InChIKey: AGIDIXQZYZWRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(pyrimidin-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(pyrimidin-2-yl)ethanone
• 别名: 3-(morpholin-4-ylcarbonyl)-1'-(pyrimidin-2-ylacetyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.7929497
• LogD (pH = 7.4): -2.401188
• Log P: -0.30878428
• 摩尔折射率: 109.6755 cm^3
• 极化性: 42.32441 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.6
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4