[2-({1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}oxy)ethyl]dimethylamine

• ChemBase编号: 757423
• 分子式: C16H26N2O4
• 平均质量: 310.38864
• 单一同位素质量: 310.18925732
• SMILES: c1(C(=O)N2CCC(CC2)OCCN(C)C)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)OCCN(C)C
• InChI: InChI=1S/C16H26N2O4/c1-17(2)10-11-21-13-6-8-18(9-7-13)16(19)15-5-4-14(22-15)12-20-3/h4-5,13H,6-12H2,1-3H3
• InChIKey: STMVXUNPIJRSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}oxy)ethyl]dimethylamine
• IUPAC传统名: [2-({1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}oxy)ethyl]dimethylamine
• 别名: 2-({1-[5-(methoxymethyl)-2-furoyl]piperidin-4-yl}oxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0219338
• LogD (pH = 7.4): -1.3719002
• Log P: 0.107093364
• 摩尔折射率: 85.2599 cm^3
• 极化性: 32.501198 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.48
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7