1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 678357
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(Cc2ccc(Oc3ncccn3)cc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C1Cc2c(C1)cccc2)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C26H30N4O/c1-29(18-20-9-11-25(12-10-20)31-26-27-13-5-14-28-26)23-8-4-15-30(19-23)24-16-21-6-2-3-7-22(21)17-24/h2-3,5-7,9-14,23-24H,4,8,15-19H2,1H3
• InChIKey: ZXSUISCHSSZNFM-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-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89946467
• LogD (pH = 7.4): 2.341014
• Log P: 4.7672043
• 摩尔折射率: 125.0295 cm^3
• 极化性: 48.350945 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 4.4
• LOG S: -3.5
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6