1-{1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 452148
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H29N3O/c1-21-18(13-16-5-2-3-7-20(16)21)14-22-11-8-17(9-12-22)23-10-4-6-19(24)15-23/h2-3,5,7,13,17,19,24H,4,6,8-12,14-15H2,1H3
• InChIKey: WMGMTDVUIZFONU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[(1-methylindol-2-yl)methyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[(1-methyl-1H-indol-2-yl)methyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8823688
• LogD (pH = 7.4): -0.6552139
• Log P: 1.9593505
• 摩尔折射率: 99.416 cm^3
• 极化性: 39.817295 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.48
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 3