2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 607963
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: N1(C(=O)c2nccnc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(c1cnccn1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N5O3/c28-22(19-13-23-5-6-24-19)27-7-1-2-18(15-27)26-10-8-25(9-11-26)14-17-3-4-20-21(12-17)30-16-29-20/h3-6,12-13,18H,1-2,7-11,14-16H2
• InChIKey: UIFBPPBFKHZWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2824438
• LogD (pH = 7.4): 0.42357737
• Log P: 0.90077895
• 摩尔折射率: 111.9039 cm^3
• 极化性: 43.455936 Å^3
• 极化表面积: 71.03 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: 1.1
• LOG S: -0.3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4