[(4-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine

• ChemBase编号: 314574
• 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)CN1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1Cc1cnn(c1C1CC1)C)C
• InChI: InChI=1S/C22H32N4/c1-24(2)15-17-7-9-18(10-8-17)21-6-4-5-13-26(21)16-20-14-23-25(3)22(20)19-11-12-19/h7-10,14,19,21H,4-6,11-13,15-16H2,1-3H3
• InChIKey: YZYGPNUYSMWRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(4-{1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• 别名: (4-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-piperidinyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.517021
• LogD (pH = 7.4): 0.84052956
• Log P: 3.5418363
• 摩尔折射率: 120.8147 cm^3
• 极化性: 42.1304 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.28
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6