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

• ChemBase编号: 729664
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(Cc2cc(Cn3nccc3)ccc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O1CCN(CC1)CCC1CCCCN1Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H32N4O/c1-2-10-25(22(7-1)8-12-24-13-15-27-16-14-24)18-20-5-3-6-21(17-20)19-26-11-4-9-23-26/h3-6,9,11,17,22H,1-2,7-8,10,12-16,18-19H2
• InChIKey: FTUGHCXHUDOLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)ethyl]morpholine
• 别名: 4-(2-{1-[3-(1H-pyrazol-1-ylmethyl)benzyl]-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): -1.2268302
• LogD (pH = 7.4): 0.6224624
• Log P: 2.8372128
• 摩尔折射率: 121.8879 cm^3
• 极化性: 42.886208 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.6
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7