3-[1-(4-cyano-1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 703113
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(C(=O)N2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C)C
• InChI: InChI=1S/C22H33N5O2/c1-24-11-8-19(9-12-24)26(3)21(28)7-6-17-5-4-10-27(16-17)22(29)20-13-18(14-23)15-25(20)2/h13,15,17,19H,4-12,16H2,1-3H3
• InChIKey: ODIPZRCGYJNKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-cyano-1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[(4-cyano-1-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1185853
• LogD (pH = 7.4): -0.37802663
• Log P: 0.8023459
• 摩尔折射率: 114.7321 cm^3
• 极化性: 43.3765 Å^3
• 极化表面积: 72.58 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: 4
• 质子供体: 0
• Log P: -0.57
• LOG S: -3.2
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 5