4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}pyridazine

• ChemBase编号: 394728
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C(=O)(N1CCC(C2CN(CC(C)(C)C)CC2)CC1)c1cnncc1
• Canonical SMILES: O=C(c1ccnnc1)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C19H30N4O/c1-19(2,3)14-22-9-5-17(13-22)15-6-10-23(11-7-15)18(24)16-4-8-20-21-12-16/h4,8,12,15,17H,5-7,9-11,13-14H2,1-3H3
• InChIKey: DENXZOFHSKTBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}pyridazine
• IUPAC传统名: 4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}pyridazine
• 别名: 4-({4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinyl}carbonyl)pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.049562
• LogD (pH = 7.4): -1.5973071
• Log P: 1.4415617
• 摩尔折射率: 98.4656 cm^3
• 极化性: 37.22862 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4