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

• ChemBase编号: 731449
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NCc2ccc(Oc3ncccn3)cc2)CCC1
• Canonical SMILES: C1CC(NCc2ccc(cc2)Oc2ncccn2)CN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H28N4O/c1-2-6-21-16-23(15-20(21)5-1)29-14-3-7-22(18-29)28-17-19-8-10-24(11-9-19)30-25-26-12-4-13-27-25/h1-2,4-6,8-13,22-23,28H,3,7,14-18H2
• InChIKey: MQFAIGDGPYKXSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8202021
• LogD (pH = 7.4): 2.2396882
• Log P: 4.384156
• 摩尔折射率: 119.7348 cm^3
• 极化性: 46.50552 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 3.87
• LOG S: -4.36
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6