4-{[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 521161
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: c12c(CN3CCC(CN4CCCC4)CC3)cccc1[nH]cc2
• Canonical SMILES: C1CCN(C1)CC1CCN(CC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C19H27N3/c1-2-11-21(10-1)14-16-7-12-22(13-8-16)15-17-4-3-5-19-18(17)6-9-20-19/h3-6,9,16,20H,1-2,7-8,10-15H2
• InChIKey: LEBYSHXFICBSJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 4-{[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole
• 别名: 4-{[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.340813
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.864629
• LogD (pH = 7.4): -1.8472134
• Log P: 2.9066088
• 摩尔折射率: 93.4973 cm^3
• 极化性: 37.489643 Å^3
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.91
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 4