3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 838793
• 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(cc2)OC)CN1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C23H33N3O2/c1-17-20-15-19(28-2)6-7-21(20)24-22(17)16-25-13-9-18(10-14-25)5-8-23(27)26-11-3-4-12-26/h6-7,15,18,24H,3-5,8-14,16H2,1-2H3
• InChIKey: ZGWVKURWFWYTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-methoxy-3-methyl-2-({4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 17.042744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17396587
• LogD (pH = 7.4): 1.4052844
• Log P: 3.0416436
• 摩尔折射率: 113.7837 cm^3
• 极化性: 45.047268 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 2.88
• LOG S: -3.95
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5