4-(2-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 858472
• 分子式: C18H31ClN4O
• 平均质量: 354.91794
• 单一同位素质量: 354.21863931
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCCC1CCN1CCOCC1)Cl)C
• InChI: InChI=1S/C18H31ClN4O/c1-3-17-16(18(19)21(2)20-17)14-23-8-5-4-6-15(23)7-9-22-10-12-24-13-11-22/h15H,3-14H2,1-2H3
• InChIKey: QUKPGPKIVUIUAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-2-yl}ethyl)morpholine
• 别名: 4-(2-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.19416
• LogD (pH = 7.4): 1.1320252
• Log P: 2.263701
• 摩尔折射率: 111.2996 cm^3
• 极化性: 38.79011 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: 2.29
• LOG S: -2.74
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6