[3-(2-methoxyethyl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 717393
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)oc(cc1)CN1CCCC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C19H30N2O4/c1-24-12-8-19(15-22)7-4-11-21(14-19)18(23)17-6-5-16(25-17)13-20-9-2-3-10-20/h5-6,22H,2-4,7-15H2,1H3
• InChIKey: RTOJLZBAVOZAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]methanol
• 别名: {3-(2-methoxyethyl)-1-[5-(1-pyrrolidinylmethyl)-2-furoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8072926
• LogD (pH = 7.4): -0.057394464
• Log P: 0.56226546
• 摩尔折射率: 97.3492 cm^3
• 极化性: 37.217056 Å^3
• 极化表面积: 66.15 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: 1
• Log P: 0.21
• LOG S: -3.25
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7