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

• ChemBase编号: 751485
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(nccc1)Cc1c(CN2CCC(C(N3CCOCC3)C)CC2)cccc1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H32N4O/c1-19(25-13-15-27-16-14-25)20-7-11-24(12-8-20)17-21-5-2-3-6-22(21)18-26-10-4-9-23-26/h2-6,9-10,19-20H,7-8,11-18H2,1H3
• InChIKey: AEURASMOHLUJOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0262547
• LogD (pH = 7.4): 0.21615851
• Log P: 2.7524571
• 摩尔折射率: 121.8791 cm^3
• 极化性: 42.88644 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: 2.05
• LOG S: -2.63
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6