1-[1-(1H-indol-4-ylmethyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 844076
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C2CCN(Cc3c4c([nH]cc4)ccc3)CC2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C19H27N3O/c23-17-7-12-22(13-8-17)16-5-10-21(11-6-16)14-15-2-1-3-19-18(15)4-9-20-19/h1-4,9,16-17,20,23H,5-8,10-14H2
• InChIKey: ZFSKGIOKDHUYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-indol-4-ylmethyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-(1H-indol-4-ylmethyl)piperidin-4-yl]piperidin-4-ol
• 别名: 1'-(1H-indol-4-ylmethyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.15031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.9867613
• LogD (pH = 7.4): -1.4543637
• Log P: 1.3582703
• 摩尔折射率: 94.8626 cm^3
• 极化性: 38.054295 Å^3
• 极化表面积: 42.5 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: 2
• Log P: 1.43
• LOG S: -1.7
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 3