3-(4-chloro-1H-pyrazol-1-yl)-1-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidin-1-yl)propan-1-one

• ChemBase编号: 716949
• 分子式: C16H28ClN5O
• 平均质量: 341.87942
• 单一同位素质量: 341.19823822
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)CCn1ncc(c1)Cl)C)C
• InChI: InChI=1S/C16H28ClN5O/c1-19(2)9-10-20(3)15-5-4-7-21(13-15)16(23)6-8-22-12-14(17)11-18-22/h11-12,15H,4-10,13H2,1-3H3
• InChIKey: FLZRDASKUVSONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidin-1-yl)propan-1-one
• 别名: N-{1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6735957
• LogD (pH = 7.4): -1.0444788
• Log P: 0.8634097
• 摩尔折射率: 105.4152 cm^3
• 极化性: 36.518284 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.87
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7