N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 391268
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n(nc(c1)C)C)C(=O)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C22H32N4O2/c1-17-14-21(25(3)23-17)22(27)24(2)15-19-6-5-12-26(16-19)13-11-18-7-9-20(28-4)10-8-18/h7-10,14,19H,5-6,11-13,15-16H2,1-4H3
• InChIKey: IVUIAONBXIJQGP-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,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1255292
• LogD (pH = 7.4): 0.40351388
• Log P: 2.1348963
• 摩尔折射率: 124.3033 cm^3
• 极化性: 42.903774 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.77
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6