1-{1-[(4,5-dimethylfuran-2-yl)methyl]azetidin-3-yl}-2-methylpiperidine

• ChemBase编号: 448610
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1oc(c(c1)C)C
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C16H26N2O/c1-12-8-16(19-14(12)3)11-17-9-15(10-17)18-7-5-4-6-13(18)2/h8,13,15H,4-7,9-11H2,1-3H3
• InChIKey: CYSAJXJRDLCGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]azetidin-3-yl}-2-methylpiperidine
• IUPAC传统名: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]azetidin-3-yl}-2-methylpiperidine
• 别名: 1-{1-[(4,5-dimethyl-2-furyl)methyl]-3-azetidinyl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.07261154
• LogD (pH = 7.4): 1.6647532
• Log P: 2.8616998
• 摩尔折射率: 79.4636 cm^3
• 极化性: 30.735092 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.18
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 3