ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 611569
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccccc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C27H36N4O/c1-3-30(21-25-18-28-29-27(25)24-11-5-4-6-12-24)19-23-10-8-15-31(20-23)16-14-22-9-7-13-26(17-22)32-2/h4-7,9,11-13,17-18,23H,3,8,10,14-16,19-21H2,1-2H3,(H,28,29)
• InChIKey: AOTDXGUYZPPCSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• 别名: N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.475472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58628947
• LogD (pH = 7.4): 2.0020247
• Log P: 4.993137
• 摩尔折射率: 133.802 cm^3
• 极化性: 52.791954 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -3.35
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8