[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 691629
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(nc2c(n1CC)cccc2)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CCn1c(CN(CC2CCN(CC2)Cc2ccc(o2)C)C)nc2c1cccc2
• InChI: InChI=1S/C23H32N4O/c1-4-27-22-8-6-5-7-21(22)24-23(27)17-25(3)15-19-11-13-26(14-12-19)16-20-10-9-18(2)28-20/h5-10,19H,4,11-17H2,1-3H3
• InChIKey: XJADJELTDSDXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(1-ethyl-1,3-benzodiazol-2-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-(1-ethyl-1H-benzimidazol-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): -2.4321356
• LogD (pH = 7.4): 1.037925
• Log P: 3.326239
• 摩尔折射率: 114.9058 cm^3
• 极化性: 45.407806 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: 4.08
• LOG S: -3.25
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 6