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

• ChemBase编号: 734377
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: n1(ncc(c1)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C23H36N4O/c1-19(2)27-18-22(14-24-27)16-25(3)15-21-6-5-12-26(17-21)13-11-20-7-9-23(28-4)10-8-20/h7-10,14,18-19,21H,5-6,11-13,15-17H2,1-4H3
• InChIKey: TZLRGVZPTRHFDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.611773
• LogD (pH = 7.4): 0.97316504
• Log P: 3.5003123
• 摩尔折射率: 128.6726 cm^3
• 极化性: 45.371742 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.29
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7