2-methyl-6-[3-(2-phenylethyl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 501000
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1=C(C(=O)N2CC(CCc3ccccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-21-18(23)12-11-17(20-21)19(24)22-13-5-8-16(14-22)10-9-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3
• InChIKey: ZLBDRATWDOVKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(2-phenylethyl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[3-(2-phenylethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
• 别名: 2-methyl-6-{[3-(2-phenylethyl)-1-piperidinyl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6396601
• LogD (pH = 7.4): 2.6396604
• Log P: 2.6396604
• 摩尔折射率: 93.5852 cm^3
• 极化性: 35.879524 Å^3
• 极化表面积: 52.98 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: 3.51
• LOG S: -4.29
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4