1-(2,3-dihydro-1H-inden-2-yl)-N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-N-methylpiperidin-3-amine

• ChemBase编号: 728470
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(CC(CN2CCOCC2)(C)C)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C1Cc2c(C1)cccc2)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C24H39N3O/c1-24(2,19-26-11-13-28-14-12-26)18-25(3)22-9-6-10-27(17-22)23-15-20-7-4-5-8-21(20)16-23/h4-5,7-8,22-23H,6,9-19H2,1-3H3
• InChIKey: UBGSCDBDPNCBJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-N-methylpiperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[2,2-dimethyl-3-(4-morpholinyl)propyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7027217
• LogD (pH = 7.4): 0.790244
• Log P: 3.6189473
• 摩尔折射率: 118.2841 cm^3
• 极化性: 46.443573 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -0.79
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6