N,1-dimethyl-6-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 615840
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C1(=NN(C(=O)CC1)C)C(=O)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O2/c1-23(21(27)19-12-13-20(26)24(2)22-19)18-11-7-15-25(16-18)14-6-10-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3
• InChIKey: KHJZWJMOQNRBLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-6-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-4,5-dihydropyridazine-3-carboxamide
• 别名: N,1-dimethyl-6-oxo-N-[1-(3-phenylpropyl)-3-piperidinyl]-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.72272205
• LogD (pH = 7.4): 0.96385616
• Log P: 2.3432922
• 摩尔折射率: 106.8735 cm^3
• 极化性: 41.088596 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.78
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 6