N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)pyridazine-4-carboxamide

• ChemBase编号: 854995
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N(C(=O)c1cnncc1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccnnc1)CC(C)C
• InChI: InChI=1S/C23H32N4O2/c1-18(2)15-27(23(28)20-8-11-24-25-14-20)16-19-9-12-26(13-10-19)17-21-6-4-5-7-22(21)29-3/h4-8,11,14,18-19H,9-10,12-13,15-17H2,1-3H3
• InChIKey: VNBOSWRPKFKMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)pyridazine-4-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)pyridazine-4-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}pyridazine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4214031
• LogD (pH = 7.4): 1.3433545
• Log P: 2.3723078
• 摩尔折射率: 117.7253 cm^3
• 极化性: 44.542694 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.44
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8