N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)pyridazine-4-carboxamide

• ChemBase编号: 747321
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C(=O)(N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC)c1cnncc1
• Canonical SMILES: COCCN(C(=O)c1ccnnc1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H30N4O2/c1-29-12-11-27(23(28)21-8-9-24-25-15-21)17-18-5-4-10-26(16-18)22-13-19-6-2-3-7-20(19)14-22/h2-3,6-9,15,18,22H,4-5,10-14,16-17H2,1H3
• InChIKey: ILFAXTLISSKXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)pyridazine-4-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)pyridazine-4-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)pyridazine-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.98
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.06

JChem

• 摩尔折射率: 116.1974 cm^3
• 极化性: 43.676388 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6927608
• LogD (pH = 7.4): -0.3421667
• Log P: 1.6685739