3-{1-[(1,2-dimethyl-1H-indol-3-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 318505
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(c(n(c2c1cccc2)C)C)CN1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C23H33N3O/c1-18-21(20-9-3-4-10-22(20)24(18)2)17-25-13-7-8-19(16-25)11-12-23(27)26-14-5-6-15-26/h3-4,9-10,19H,5-8,11-17H2,1-2H3
• InChIKey: QNBWWWPZFLXGFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.15531418
• LogD (pH = 7.4): 0.9901747
• Log P: 3.2670834
• 摩尔折射率: 112.3712 cm^3
• 极化性: 44.31711 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.2
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5