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

• ChemBase编号: 673183
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NCc2cc(Cn3nccc3)c(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H32N4O/c1-31-26-10-9-20(14-23(26)18-30-13-5-11-28-30)17-27-24-8-4-12-29(19-24)25-15-21-6-2-3-7-22(21)16-25/h2-3,5-7,9-11,13-14,24-25,27H,4,8,12,15-19H2,1H3
• InChIKey: IFCMCBILPBRNFT-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-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5411002
• LogD (pH = 7.4): 1.9426556
• Log P: 4.1232557
• 摩尔折射率: 136.8629 cm^3
• 极化性: 48.64053 Å^3
• 极化表面积: 42.32 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: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.94
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6