1-(3-chlorophenyl)-4-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 643279
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(Cl)ccc4)CC3)CCC2)c(occ1)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C21H26ClN3O2/c1-16-20(7-13-27-16)21(26)25-8-3-6-19(15-25)24-11-9-23(10-12-24)18-5-2-4-17(22)14-18/h2,4-5,7,13-14,19H,3,6,8-12,15H2,1H3
• InChIKey: DBLYNJBNMHFTRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(3-chlorophenyl)-4-[1-(2-methyl-3-furoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6165099
• LogD (pH = 7.4): 3.1731534
• Log P: 3.4375386
• 摩尔折射率: 109.1766 cm^3
• 极化性: 41.047485 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.82
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3