({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 863770
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1c(cc[nH]1)CN(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(Cc1cc[nH]n1)C
• InChI: InChI=1S/C20H30N4O/c1-23(16-19-9-11-21-22-19)14-17-6-5-12-24(15-17)13-10-18-7-3-4-8-20(18)25-2/h3-4,7-9,11,17H,5-6,10,12-16H2,1-2H3,(H,21,22)
• InChIKey: ZJJOJLLLZDXDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: ({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methyl(1H-pyrazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 14.191101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6928211
• LogD (pH = 7.4): 0.5885107
• Log P: 2.684725
• 摩尔折射率: 103.767 cm^3
• 极化性: 39.92243 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.27
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7