[(1-benzylpiperidin-4-yl)methyl][(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 517788
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c1(c(n(nc1)C)C1CC1)CN(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(Cc1cnn(c1C1CC1)C)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H32N4/c1-24(17-21-14-23-25(2)22(21)20-8-9-20)15-19-10-12-26(13-11-19)16-18-6-4-3-5-7-18/h3-7,14,19-20H,8-13,15-17H2,1-2H3
• InChIKey: DLJQJLPGGYDVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpiperidin-4-yl)methyl][(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: [(1-benzylpiperidin-4-yl)methyl][(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methylamine
• 别名: 1-(1-benzyl-4-piperidinyl)-N-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0530384
• LogD (pH = 7.4): 0.050552953
• Log P: 3.1777134
• 摩尔折射率: 120.7289 cm^3
• 极化性: 42.13599 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.56
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7