1-methyl-4-(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}ethyl)piperazine

• ChemBase编号: 477951
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: N1(C(C2CCN(Cc3oc(cc3)C)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C18H31N3O/c1-15-4-5-18(22-15)14-20-8-6-17(7-9-20)16(2)21-12-10-19(3)11-13-21/h4-5,16-17H,6-14H2,1-3H3
• InChIKey: DHKQOXYOIIUFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}ethyl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}ethyl)piperazine
• 别名: 1-methyl-4-(1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.2091355
• LogD (pH = 7.4): -1.2299424
• Log P: 1.925552
• 摩尔折射率: 92.8793 cm^3
• 极化性: 36.02833 Å^3
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.84
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 4