1-(4-chlorophenyl)-N-({1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 397342
• 分子式: C23H27ClN4O3
• 平均质量: 442.93848
• 单一同位素质量: 442.17716842
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CCc2n[nH]c(=O)cc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C23H27ClN4O3/c24-18-5-3-17(4-6-18)23(11-12-23)22(31)25-14-16-2-1-13-28(15-16)21(30)10-8-19-7-9-20(29)27-26-19/h3-7,9,16H,1-2,8,10-15H2,(H,25,31)(H,27,29)
• InChIKey: SCTOYKXMBMGBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({1-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.502805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7742113
• LogD (pH = 7.4): 1.7739122
• Log P: 1.7742157
• 摩尔折射率: 119.2911 cm^3
• 极化性: 45.462353 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -5.43
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 7