N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 439827
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(cc3)OC)CCC2)C)cn(nc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C23H34N4O2/c1-18(2)27-17-21(14-24-27)23(28)25(3)15-20-6-5-12-26(16-20)13-11-19-7-9-22(29-4)10-8-19/h7-10,14,17-18,20H,5-6,11-13,15-16H2,1-4H3
• InChIKey: GCXCGQOUPKQUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrazole-4-carboxamide
• 别名: 1-isopropyl-N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37856692
• LogD (pH = 7.4): 1.1798031
• Log P: 2.8569078
• 摩尔折射率: 129.0017 cm^3
• 极化性: 44.823956 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.89
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6