3-(4-methyl-1H-pyrazol-1-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 379768
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1n(cc(c1)C)CCC(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C18H30N4O2/c1-15-13-19-22(14-15)8-5-18(23)21-6-3-17(4-7-21)16(2)20-9-11-24-12-10-20/h13-14,16-17H,3-12H2,1-2H3
• InChIKey: VQGFDSBUFXMVIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-1-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methylpyrazol-1-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 4-(1-{1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6372362
• LogD (pH = 7.4): 0.13629496
• Log P: 0.9554143
• 摩尔折射率: 106.1646 cm^3
• 极化性: 36.656796 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.5
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5