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

• ChemBase编号: 822364
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cn3nccc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1)Cn1cccn1
• InChI: InChI=1S/C20H31N5O3/c26-19(16-25-8-2-6-21-25)22-9-4-18(5-10-22)24-7-1-3-17(15-24)20(27)23-11-13-28-14-12-23/h2,6,8,17-18H,1,3-5,7,9-16H2
• InChIKey: TZKKYRYCBBXRCW-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-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(pyrazol-1-yl)ethanone
• 别名: 3-(morpholin-4-ylcarbonyl)-1'-(1H-pyrazol-1-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): -4.184969
• LogD (pH = 7.4): -2.8905647
• Log P: -0.802768
• 摩尔折射率: 117.0307 cm^3
• 极化性: 40.927902 Å^3
• 极化表面积: 70.91 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: 0.41
• LOG S: -2.39
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4