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

• ChemBase编号: 651555
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: n1(c(CN(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)ccc1)c1ncccc1
• Canonical SMILES: COCCN(Cc1cccn1c1ccccn1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H36N4O/c1-33-17-16-30(22-26-11-7-15-32(26)28-12-4-5-13-29-28)20-23-8-6-14-31(21-23)27-18-24-9-2-3-10-25(24)19-27/h2-5,7,9-13,15,23,27H,6,8,14,16-22H2,1H3
• InChIKey: UNOOOWGTMZJMOW-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){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl){[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61631256
• LogD (pH = 7.4): 1.7530769
• Log P: 4.7677255
• 摩尔折射率: 145.9484 cm^3
• 极化性: 52.44214 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.34
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8