N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)oxan-4-amine

• ChemBase编号: 393342
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: c1(oc(cc1)C)CN1CCC(CN(C2CCOCC2)C)CC1
• Canonical SMILES: CN(C1CCOCC1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H30N2O2/c1-15-3-4-18(22-15)14-20-9-5-16(6-10-20)13-19(2)17-7-11-21-12-8-17/h3-4,16-17H,5-14H2,1-2H3
• InChIKey: SIYIEHKMXYOVHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)oxan-4-amine
• IUPAC传统名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)oxan-4-amine
• 别名: N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)tetrahydro-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): -4.8855443
• LogD (pH = 7.4): -2.7553358
• Log P: 1.6230435
• 摩尔折射率: 90.8859 cm^3
• 极化性: 35.183113 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: 1.79
• LOG S: -1.25
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 5