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

• ChemBase编号: 439305
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3cnccc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C22H32N4O3/c27-21(15-18-3-1-7-23-16-18)24-9-5-20(6-10-24)26-8-2-4-19(17-26)22(28)25-11-13-29-14-12-25/h1,3,7,16,19-20H,2,4-6,8-15,17H2
• InChIKey: MGSUCTFTOLEQSV-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-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 3-(morpholin-4-ylcarbonyl)-1'-(pyridin-3-ylacetyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7516582
• LogD (pH = 7.4): -2.3774781
• Log P: -0.2885355
• 摩尔折射率: 111.1934 cm^3
• 极化性: 43.1947 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.28
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4