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

• ChemBase编号: 326576
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H29N5O3/c1-16-11-19(24-23-16)22(28)27-6-2-3-18(14-27)26-9-7-25(8-10-26)13-17-4-5-20-21(12-17)30-15-29-20/h4-5,11-12,18H,2-3,6-10,13-15H2,1H3,(H,23,24)
• InChIKey: UHPAMQOWSPONMB-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-1H-pyrazole-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• Acid pKa: 10.898691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39085478
• LogD (pH = 7.4): 1.3283681
• Log P: 1.8398691
• 摩尔折射率: 115.0548 cm^3
• 极化性: 43.82229 Å^3
• 极化表面积: 73.93 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: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -1.7
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4