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

• ChemBase编号: 786677
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(n(ccn1)CC)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CCn1ccnc1CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C19H30N4O/c1-4-23-12-9-20-19(23)15-21(3)13-17-7-10-22(11-8-17)14-18-6-5-16(2)24-18/h5-6,9,12,17H,4,7-8,10-11,13-15H2,1-3H3
• InChIKey: IGJKPRUAXLUSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3535607
• LogD (pH = 7.4): -0.0015612982
• Log P: 1.9215109
• 摩尔折射率: 98.9501 cm^3
• 极化性: 37.86395 Å^3
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.34
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 6