N,N-dimethyl-2-({1-[(1-methyl-1H-pyrrol-2-yl)methyl]piperidin-4-yl}formamido)propanamide

• ChemBase编号: 547685
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C(=O)(C(NC(=O)C1CCN(Cc2n(ccc2)C)CC1)C)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccn1C)NC(C(=O)N(C)C)C
• InChI: InChI=1S/C17H28N4O2/c1-13(17(23)19(2)3)18-16(22)14-7-10-21(11-8-14)12-15-6-5-9-20(15)4/h5-6,9,13-14H,7-8,10-12H2,1-4H3,(H,18,22)
• InChIKey: MMNSDGZUYLKHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({1-[(1-methyl-1H-pyrrol-2-yl)methyl]piperidin-4-yl}formamido)propanamide
• IUPAC传统名: N,N-dimethyl-2-({1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl}formamido)propanamide
• 别名: N-[2-(dimethylamino)-1-methyl-2-oxoethyl]-1-[(1-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.125592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6047997
• LogD (pH = 7.4): -0.8640009
• Log P: 0.31520504
• 摩尔折射率: 91.4286 cm^3
• 极化性: 35.111137 Å^3
• 极化表面积: 57.58 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: 1
• Log P: -0.12
• LOG S: -2.74
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 5