1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-amine

• ChemBase编号: 621398
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c1(n(ccn1)C)CN(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)C1Cc2c(C1)cccc2)Cc1nccn1C
• InChI: InChI=1S/C20H28N4/c1-22-11-9-21-20(22)15-23(2)18-8-5-10-24(14-18)19-12-16-6-3-4-7-17(16)13-19/h3-4,6-7,9,11,18-19H,5,8,10,12-15H2,1-2H3
• InChIKey: YOCGGXLGQOIZPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.142061
• LogD (pH = 7.4): 0.5281781
• Log P: 2.6900141
• 摩尔折射率: 99.3569 cm^3
• 极化性: 38.37626 Å^3
• 极化表面积: 24.3 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: 2.6
• LOG S: -2.32
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4