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

• ChemBase编号: 411400
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n[nH]c(c1)C)C(=O)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-14-20(23-22-16)21(26)24(2)15-18-9-12-25(13-10-18)11-8-17-4-6-19(27-3)7-5-17/h4-7,14,18H,8-13,15H2,1-3H3,(H,22,23)
• InChIKey: YXKSYBFFGDZUIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.928689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7301654
• LogD (pH = 7.4): 0.8298412
• Log P: 2.407672
• 摩尔折射率: 109.4948 cm^3
• 极化性: 41.14693 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 2.31
• LOG S: -3.71
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6