4-{1-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 451310
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H31N5O3/c1-22-8-6-18(21-22)20(27)23-9-4-17(5-10-23)25-7-2-3-16(15-25)19(26)24-11-13-28-14-12-24/h6,8,16-17H,2-5,7,9-15H2,1H3
• InChIKey: RDJDHULDRJQNCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.597756
• LogD (pH = 7.4): -2.2449646
• Log P: -0.23731808
• 摩尔折射率: 117.8303 cm^3
• 极化性: 40.64921 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.22
• LOG S: -2.31
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3