4-(benzyloxy)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 364344
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCCOCc2ccccc2)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)CCCOCc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c24-21(10-6-14-26-18-19-7-2-1-3-8-19)23-11-5-4-9-20(23)17-22-12-15-25-16-13-22/h1-3,7-8,20H,4-6,9-18H2
• InChIKey: HKZRFKUCPUQQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(benzyloxy)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
• 别名: 4-({1-[4-(benzyloxy)butanoyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8502271
• LogD (pH = 7.4): 2.098495
• Log P: 2.2033665
• 摩尔折射率: 103.6855 cm^3
• 极化性: 40.60842 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.83
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8