1-[1-methyl-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 550232
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: c1(cn(c(c1)CN1CCC(C(N2CCCC2)C)CC1)C)C(=O)C
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C19H31N3O/c1-15(22-8-4-5-9-22)17-6-10-21(11-7-17)14-19-12-18(16(2)23)13-20(19)3/h12-13,15,17H,4-11,14H2,1-3H3
• InChIKey: YKDCRYLQFNCRJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 1-[1-methyl-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrrol-3-yl]ethanone
• 别名: 1-(1-methyl-5-{[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]methyl}-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.896894
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2292325
• LogD (pH = 7.4): -1.3472177
• Log P: 2.0056307
• 摩尔折射率: 96.7654 cm^3
• 极化性: 37.237476 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: 1.84
• LOG S: -2.08
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5