1-{3-[({[5-(methoxymethyl)furan-2-yl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol

• ChemBase编号: 494690
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(c2c(CNCc3oc(cc3)COC)cccn2)CC(O)CCC1
• Canonical SMILES: COCc1ccc(o1)CNCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C18H25N3O3/c1-23-13-17-7-6-16(24-17)11-19-10-14-4-2-8-20-18(14)21-9-3-5-15(22)12-21/h2,4,6-8,15,19,22H,3,5,9-13H2,1H3
• InChIKey: IBRIVRIYCLLUEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({[5-(methoxymethyl)furan-2-yl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{3-[({[5-(methoxymethyl)furan-2-yl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• 别名: 1-{3-[({[5-(methoxymethyl)-2-furyl]methyl}amino)methyl]-2-pyridinyl}-3-piperidinol

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.869815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35614622
• LogD (pH = 7.4): 1.1633623
• Log P: 1.3723837
• 摩尔折射率: 93.8428 cm^3
• 极化性: 35.706047 Å^3
• 极化表面积: 70.76 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.8
• 极化表面积: 70.76 Å^2