(cyclohex-3-en-1-ylmethyl)(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 425958
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: c1(oc(cc1)C)CN1CCC(CN(CC2CC=CCC2)C)CC1
• Canonical SMILES: CN(CC1CCC=CC1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H32N2O/c1-17-8-9-20(23-17)16-22-12-10-19(11-13-22)15-21(2)14-18-6-4-3-5-7-18/h3-4,8-9,18-19H,5-7,10-16H2,1-2H3
• InChIKey: HAWGHCYCOPJOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: (3-cyclohexen-1-ylmethyl)methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.0982533
• LogD (pH = 7.4): -1.0975518
• Log P: 3.4142191
• 摩尔折射率: 99.272 cm^3
• 极化性: 37.958214 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.03
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6