1-(2,3-dihydro-1H-inden-2-yl)-N-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 842265
• 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(NCc2cnc(c3c(OC)cccc3)nc2)CCC1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H30N4O/c1-31-25-11-5-4-10-24(25)26-28-16-19(17-29-26)15-27-22-9-6-12-30(18-22)23-13-20-7-2-3-8-21(20)14-23/h2-5,7-8,10-11,16-17,22-23,27H,6,9,12-15,18H2,1H3
• InChIKey: DDXALEVLCLWZBL-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-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[2-(2-methoxyphenyl)-5-pyrimidinyl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82560337
• LogD (pH = 7.4): 2.5113387
• Log P: 4.255393
• 摩尔折射率: 135.4223 cm^3
• 极化性: 48.99053 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: 3.35
• LOG S: -4.73
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5