4-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)pyridazine

• ChemBase编号: 475330
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: N1(C(=O)c2cnncc2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(c1ccnnc1)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N4O/c22-19-3-1-2-18(20(19)23)13-26-9-5-15(6-10-26)17-7-11-27(14-17)21(28)16-4-8-24-25-12-16/h1-4,8,12,15,17H,5-7,9-11,13-14H2
• InChIKey: WTSIBFIKYZFPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)pyridazine
• IUPAC传统名: 4-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)pyridazine
• 别名: 4-({3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36529177
• LogD (pH = 7.4): 1.343874
• Log P: 1.8291346
• 摩尔折射率: 105.3687 cm^3
• 极化性: 38.818794 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: 1.58
• LOG S: -3.16
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4