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

• ChemBase编号: 463005
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(nn(c(c1)C)C)C(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1nn(c(c1)C)C)C
• InChI: InChI=1S/C22H32N4O2/c1-17-14-20(23-25(17)3)22(27)24(2)15-18-8-7-12-26(16-18)13-11-19-9-5-6-10-21(19)28-4/h5-6,9-10,14,18H,7-8,11-13,15-16H2,1-4H3
• InChIKey: YUVLAQSOBQYCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1,5-trimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1,5-trimethylpyrazole-3-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,1,5-trimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4595824
• LogD (pH = 7.4): 1.1907933
• Log P: 2.6689365
• 摩尔折射率: 124.612 cm^3
• 极化性: 42.909134 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: -3.69
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6