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

• ChemBase编号: 661523
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: n1n(ccc1)CCCN(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(CCCn1cccn1)C
• InChI: InChI=1S/C22H34N4O/c1-24(13-7-16-26-15-6-12-23-26)18-20-8-5-14-25(19-20)17-11-21-9-3-4-10-22(21)27-2/h3-4,6,9-10,12,15,20H,5,7-8,11,13-14,16-19H2,1-2H3
• InChIKey: HIBMZZSODHRPHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7485948
• LogD (pH = 7.4): -0.4819876
• Log P: 2.8641367
• 摩尔折射率: 123.847 cm^3
• 极化性: 43.532715 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -2.98
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9