4-({1-[(5-phenylthiophen-2-yl)methyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 526377
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: s1c(ccc1CN1C(CN2CCOCC2)CCCC1)c1ccccc1
• Canonical SMILES: O1CCN(CC1)CC1CCCCN1Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C21H28N2OS/c1-2-6-18(7-3-1)21-10-9-20(25-21)17-23-11-5-4-8-19(23)16-22-12-14-24-15-13-22/h1-3,6-7,9-10,19H,4-5,8,11-17H2
• InChIKey: ZIJJKVXVWDZYKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(5-phenylthiophen-2-yl)methyl]piperidin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[(5-phenylthiophen-2-yl)methyl]piperidin-2-yl}methyl)morpholine
• 别名: 4-({1-[(5-phenyl-2-thienyl)methyl]piperidin-2-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77721816
• LogD (pH = 7.4): 2.0606334
• Log P: 4.1817327
• 摩尔折射率: 105.3167 cm^3
• 极化性: 42.52055 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.98
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5