1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one

• ChemBase编号: 771817
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCCc2c[nH]c3c2cccc3)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H31N3O2/c26-21(10-5-7-18-15-23-20-9-2-1-8-19(18)20)25-14-6-11-22(27,17-25)16-24-12-3-4-13-24/h1-2,8-9,15,23,27H,3-7,10-14,16-17H2
• InChIKey: OHYCBBQSIQLKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
• 别名: 1-[4-(1H-indol-3-yl)butanoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.019146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.97160536
• LogD (pH = 7.4): 0.43874857
• Log P: 2.362976
• 摩尔折射率: 108.2229 cm^3
• 极化性: 43.225983 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.28
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6