N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

• ChemBase编号: 833201
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCc1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C23H32N4O3/c1-26(23(29)12-10-20-9-11-22(28)25-24-20)16-18-6-5-14-27(17-18)15-13-19-7-3-4-8-21(19)30-2/h3-4,7-9,11,18H,5-6,10,12-17H2,1-2H3,(H,25,28)
• InChIKey: AGXBQAOKQVMAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.51466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6178911
• LogD (pH = 7.4): 0.0013783791
• Log P: 1.4133652
• 摩尔折射率: 118.9474 cm^3
• 极化性: 45.20852 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.89
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 8