4-({1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 422798
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)c1oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C19H26N4O3/c24-19(18-5-4-17(26-18)14-22-8-6-20-15-22)23-7-2-1-3-16(23)13-21-9-11-25-12-10-21/h4-6,8,15-16H,1-3,7,9-14H2
• InChIKey: HLEMMUGZZYEVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-2-yl}methyl)morpholine
• 别名: 4-({1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-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): -0.6812892
• LogD (pH = 7.4): 0.68877196
• Log P: 0.79144245
• 摩尔折射率: 98.5681 cm^3
• 极化性: 37.411068 Å^3
• 极化表面积: 63.74 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: 5
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.12
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 5