{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase编号: 633036
• 分子式: C28H37N3O
• 平均质量: 431.61288
• 单一同位素质量: 431.29366282
• SMILES: c1([nH]c2c(c1C)cccc2)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1[nH]c2c(c1C)cccc2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H37N3O/c1-21-26-11-5-6-12-27(26)29-28(21)20-30(14-15-32-2)18-22-8-7-13-31(19-22)25-16-23-9-3-4-10-24(23)17-25/h3-6,9-12,22,25,29H,7-8,13-20H2,1-2H3
• InChIKey: UZKJRBWJIXONRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-[(3-methyl-1H-indol-2-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.76665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49053144
• LogD (pH = 7.4): 1.9023489
• Log P: 5.041605
• 摩尔折射率: 134.1671 cm^3
• 极化性: 53.064514 Å^3
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -5.36
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 7