4-[(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)methyl]morpholine

• ChemBase编号: 658512
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(Cc2c(Cn3nccc3)cccc2)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O1CCN(CC1)CC1CCCCN1Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H30N4O/c1-2-7-20(17-25-11-5-9-22-25)19(6-1)16-24-10-4-3-8-21(24)18-23-12-14-26-15-13-23/h1-2,5-7,9,11,21H,3-4,8,10,12-18H2
• InChIKey: IURCHSIRQBCKNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5874751
• LogD (pH = 7.4): 0.86659825
• Log P: 2.777253
• 摩尔折射率: 117.0225 cm^3
• 极化性: 41.04193 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.39
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6