1-(3-chlorophenyl)-4-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 656600
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(Cl)ccc4)CC3)CCC2)noc(c1)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H25ClN4O2/c1-15-12-19(22-27-15)20(26)25-7-3-6-18(14-25)24-10-8-23(9-11-24)17-5-2-4-16(21)13-17/h2,4-5,12-13,18H,3,6-11,14H2,1H3
• InChIKey: YFMHKQUBOLUZPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(3-chlorophenyl)-4-{1-[(5-methyl-3-isoxazolyl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 极化性: 40.19035 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3053821
• LogD (pH = 7.4): 2.8186066
• Log P: 3.0476887
• 摩尔折射率: 107.7332 cm^3

Provided by Chembridge

• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.81