1-[2-(morpholin-4-yl)ethyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 661884
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(Cn3nccc3)CC2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H33N5O3/c27-20-3-2-19(17-25(20)11-10-23-12-14-29-15-13-23)21(28)24-8-4-18(5-9-24)16-26-7-1-6-22-26/h1,6-7,18-19H,2-5,8-17H2
• InChIKey: APUFEZPKWDEKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(4-morpholinyl)ethyl]-5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2738068
• LogD (pH = 7.4): -0.42846528
• Log P: -0.39381573
• 摩尔折射率: 121.7931 cm^3
• 极化性: 42.685707 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.09
• LOG S: 0.07
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6