[2-({1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}oxy)ethyl]dimethylamine

• ChemBase编号: 649365
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(CC2)OCCN(C)C)cc1
• Canonical SMILES: CN(CCOC1CCN(CC1)C(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-15-17(2)25(22-16)19-7-5-18(6-8-19)21(26)24-11-9-20(10-12-24)27-14-13-23(3)4/h5-8,15,20H,9-14H2,1-4H3
• InChIKey: GNLCITZVCZSHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}oxy)ethyl]dimethylamine
• IUPAC传统名: [2-({1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperidin-4-yl}oxy)ethyl]dimethylamine
• 别名: 2-({1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}oxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4625229
• LogD (pH = 7.4): 0.18880875
• Log P: 1.6678189
• 摩尔折射率: 109.5273 cm^3
• 极化性: 41.825577 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.55
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6