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

• ChemBase编号: 436694
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(cn(nc1)C)CN1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H28N4O2/c1-19-12-16(11-18-19)14-20-6-2-3-15(13-20)4-5-17(22)21-7-9-23-10-8-21/h11-12,15H,2-10,13-14H2,1H3
• InChIKey: FRPZATRRUBZTSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2197516
• LogD (pH = 7.4): -0.4520998
• Log P: 0.5486462
• 摩尔折射率: 101.6752 cm^3
• 极化性: 34.81196 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: 5
• 质子供体: 0
• Log P: 0.3
• LOG S: -0.81
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5