1-(3-chlorophenyl)-4-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 766058
• 分子式: C22H27ClN4O
• 平均质量: 398.92898
• 单一同位素质量: 398.18733918
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C22H27ClN4O/c1-17-5-2-9-21(24-17)22(28)27-10-4-8-20(16-27)26-13-11-25(12-14-26)19-7-3-6-18(23)15-19/h2-3,5-7,9,15,20H,4,8,10-14,16H2,1H3
• InChIKey: VZLWVIGUWHKJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(3-chlorophenyl)-4-{1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5215772
• LogD (pH = 7.4): 3.106151
• Log P: 3.3972797
• 摩尔折射率: 113.5761 cm^3
• 极化性: 43.27423 Å^3
• 极化表面积: 39.68 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: 2.95
• LOG S: -4.59
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3