1-(1-methyl-1H-pyrrol-2-yl)-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethane-1,2-dione

• ChemBase编号: 578319
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(C(=O)N1CCC(CN2CCCC2)CC1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCC(CC1)CN1CCCC1
• InChI: InChI=1S/C17H25N3O2/c1-18-8-4-5-15(18)16(21)17(22)20-11-6-14(7-12-20)13-19-9-2-3-10-19/h4-5,8,14H,2-3,6-7,9-13H2,1H3
• InChIKey: MQASEJQLKMDHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(1-methylpyrrol-2-yl)-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethane-1,2-dione
• 别名: 1-(1-methyl-1H-pyrrol-2-yl)-2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1370616
• LogD (pH = 7.4): -0.8506992
• Log P: 1.2476627
• 摩尔折射率: 87.2144 cm^3
• 极化性: 33.22836 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.98
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4