3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 453505
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1(nc(cc1C)C)CC(=O)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)N1CCOCC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H30N4O3/c1-15-13-16(2)23(20-15)14-19(25)21-7-5-17(6-8-21)3-4-18(24)22-9-11-26-12-10-22/h13,17H,3-12,14H2,1-2H3
• InChIKey: SYFMUCIWLKPALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.023897571
• LogD (pH = 7.4): -0.021411736
• Log P: -0.02137995
• 摩尔折射率: 110.6509 cm^3
• 极化性: 38.128143 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.33
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5