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

• ChemBase编号: 839890
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NCc2cc(Cn3ncnc3)c(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H31N5O/c1-31-25-9-8-19(11-22(25)15-30-18-26-17-28-30)14-27-23-7-4-10-29(16-23)24-12-20-5-2-3-6-21(20)13-24/h2-3,5-6,8-9,11,17-18,23-24,27H,4,7,10,12-16H2,1H3
• InChIKey: GGXYSMKXBGUHBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14446911
• LogD (pH = 7.4): 1.2581171
• Log P: 3.4367359
• 摩尔折射率: 136.037 cm^3
• 极化性: 47.740173 Å^3
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.23
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6