N-[(1-cyclopentylpiperidin-3-yl)methyl]-1-methyl-6-oxo-N-[2-(piperidin-1-yl)ethyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 396120
• 分子式: C24H41N5O2
• 平均质量: 431.61464
• 单一同位素质量: 431.32602558
• SMILES: N1=C(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C24H41N5O2/c1-26-23(30)12-11-22(25-26)24(31)29(17-16-27-13-5-2-6-14-27)19-20-8-7-15-28(18-20)21-9-3-4-10-21/h20-21H,2-19H2,1H3
• InChIKey: AQOMJPBEMCNGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-1-methyl-6-oxo-N-[2-(piperidin-1-yl)ethyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-1-methyl-6-oxo-N-[2-(piperidin-1-yl)ethyl]-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-1-methyl-6-oxo-N-[2-(1-piperidinyl)ethyl]-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9983559
• LogD (pH = 7.4): -1.1926388
• Log P: 2.1540563
• 摩尔折射率: 124.4192 cm^3
• 极化性: 48.215744 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -2.23
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 7