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

• ChemBase编号: 643663
• 分子式: C27H35N3O
• 平均质量: 417.5863
• 单一同位素质量: 417.27801276
• SMILES: c1([nH]c2c(c1)cccc2)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1cc2c([nH]1)cccc2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H35N3O/c1-31-14-13-29(20-25-15-24-10-4-5-11-27(24)28-25)18-21-7-6-12-30(19-21)26-16-22-8-2-3-9-23(22)17-26/h2-5,8-11,15,21,26,28H,6-7,12-14,16-20H2,1H3
• InChIKey: DCOVMMIZWHFJPM-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}(1H-indol-2-ylmethyl)(2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(1H-indol-2-ylmethyl)(2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(1H-indol-2-ylmethyl)-2-methoxyethanamine

理论计算性质

JChem

• Acid pKa: 15.660694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89199674
• LogD (pH = 7.4): 1.4810802
• Log P: 4.5281835
• 摩尔折射率: 129.1259 cm^3
• 极化性: 51.29882 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.35
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 7