N-{[1-(furan-2-ylmethyl)piperidin-4-yl]methyl}-N-methyloxan-4-amine

• ChemBase编号: 577159
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: N1(Cc2occc2)CCC(CN(C2CCOCC2)C)CC1
• Canonical SMILES: CN(C1CCOCC1)CC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H28N2O2/c1-18(16-6-11-20-12-7-16)13-15-4-8-19(9-5-15)14-17-3-2-10-21-17/h2-3,10,15-16H,4-9,11-14H2,1H3
• InChIKey: MTLCWBLYMUQPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-4-yl]methyl}-N-methyloxan-4-amine
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-4-yl]methyl}-N-methyloxan-4-amine
• 别名: N-{[1-(2-furylmethyl)-4-piperidinyl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.0103464
• LogD (pH = 7.4): -2.854323
• Log P: 1.4234822
• 摩尔折射率: 85.7362 cm^3
• 极化性: 33.416954 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -0.08
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 5