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

• ChemBase编号: 744830
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c1(C(=O)N2CC(N3CCN(Cc4cc5c(OCO5)cc4)CC3)CCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N4O4/c1-16-11-19(23-30-16)22(27)26-6-2-3-18(14-26)25-9-7-24(8-10-25)13-17-4-5-20-21(12-17)29-15-28-20/h4-5,11-12,18H,2-3,6-10,13-15H2,1H3
• InChIKey: LVWCGKTYBGRLQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.26686937
• LogD (pH = 7.4): 1.4342983
• Log P: 1.9002305
• 摩尔折射率: 112.8094 cm^3
• 极化性: 43.016026 Å^3
• 极化表面积: 71.28 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: 7
• 质子供体: 0
• Log P: 1.92
• LOG S: -0.87
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 4