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

• ChemBase编号: 751255
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(sc(cc1)CN1C(CN2CCOCC2)CCCC1)c1n[nH]cc1
• Canonical SMILES: O1CCN(CC1)CC1CCCCN1Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H26N4OS/c1-2-8-22(15(3-1)13-21-9-11-23-12-10-21)14-16-4-5-18(24-16)17-6-7-19-20-17/h4-7,15H,1-3,8-14H2,(H,19,20)
• InChIKey: PYLUPZZXSUNLRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42957827
• LogD (pH = 7.4): 1.0716057
• Log P: 2.871767
• 摩尔折射率: 98.6321 cm^3
• 极化性: 39.299835 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.42
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5