N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylacetamide

• ChemBase编号: 493992
• 分子式: C22H31ClN4O
• 平均质量: 402.96074
• 单一同位素质量: 402.21863931
• SMILES: n1(nc(cc1C)C)CC(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C22H31ClN4O/c1-17-14-18(2)27(24-17)16-22(28)25(3)15-20-9-12-26(13-10-20)11-8-19-4-6-21(23)7-5-19/h4-7,14,20H,8-13,15-16H2,1-3H3
• InChIKey: IIQMOCMZNKRHHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26539445
• LogD (pH = 7.4): 1.3140446
• Log P: 2.9550161
• 摩尔折射率: 126.8443 cm^3
• 极化性: 44.298317 Å^3
• 极化表面积: 41.37 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: 3.65
• LOG S: -4.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7