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

• ChemBase编号: 713378
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(cc([nH]n1)N)C(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1n[nH]c(c1)N)C
• InChI: InChI=1S/C20H29N5O2/c1-24(20(26)17-12-19(21)23-22-17)13-15-6-5-10-25(14-15)11-9-16-7-3-4-8-18(16)27-2/h3-4,7-8,12,15H,5-6,9-11,13-14H2,1-2H3,(H3,21,22,23)
• InChIKey: NIJPHNOZGSXRJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.691487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5244176
• LogD (pH = 7.4): 0.12451768
• Log P: 1.4956388
• 摩尔折射率: 108.2 cm^3
• 极化性: 40.524555 Å^3
• 极化表面积: 87.48 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: 2
• Log P: 0.72
• LOG S: -2.52
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 7