{1-[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 634041
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C23H33N3O2/c1-15-11-16(2)21-20(12-15)17(3)22(24-21)23(28)26-8-4-5-19(13-26)25-9-6-18(14-27)7-10-25/h11-12,18-19,24,27H,4-10,13-14H2,1-3H3
• InChIKey: YJEWAKVKAWLBEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: {1'-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.038548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12102986
• LogD (pH = 7.4): 1.8464012
• Log P: 3.0931349
• 摩尔折射率: 114.79 cm^3
• 极化性: 44.620705 Å^3
• 极化表面积: 59.57 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: 2.95
• LOG S: -5.05
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3