N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(2-methylpropyl)piperidin-4-amine

• ChemBase编号: 631005
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: c1(n(ncc1)C)C(NC1CCN(CC1)CC(C)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC1CCN(CC1)CC(C)C
• InChI: InChI=1S/C16H30N4O/c1-13(2)11-20-9-6-14(7-10-20)18-15(12-21-4)16-5-8-17-19(16)3/h5,8,13-15,18H,6-7,9-12H2,1-4H3
• InChIKey: ZSVZUUXKBRHDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(2-methylpropyl)piperidin-4-amine
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-(2-methylpropyl)piperidin-4-amine
• 别名: 1-isobutyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3328364
• LogD (pH = 7.4): -1.4538137
• Log P: 1.1633567
• 摩尔折射率: 97.9959 cm^3
• 极化性: 34.009853 Å^3
• 极化表面积: 42.32 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: 1.67
• LOG S: -1.77
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7