1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-3-amine

• ChemBase编号: 619886
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(Cc2nc(c[nH]2)C)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C1Cc2c(C1)cccc2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C20H28N4/c1-15-12-21-20(22-15)14-23(2)18-8-5-9-24(13-18)19-10-16-6-3-4-7-17(16)11-19/h3-4,6-7,12,18-19H,5,8-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: KSVYDKXZMZBVDD-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-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.010611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2969425
• LogD (pH = 7.4): 0.42890894
• Log P: 2.5977082
• 摩尔折射率: 99.0517 cm^3
• 极化性: 38.381298 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.99
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4