1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 611282
• 分子式: C23H32N6O3
• 平均质量: 440.53858
• 单一同位素质量: 440.25358891
• SMILES: N1(C(=O)CCCn2ncnc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)CCCn1cncn1
• InChI: InChI=1S/C23H32N6O3/c30-23(4-2-8-29-17-24-16-25-29)28-7-1-3-20(15-28)27-11-9-26(10-12-27)14-19-5-6-21-22(13-19)32-18-31-21/h5-6,13,16-17,20H,1-4,7-12,14-15,18H2
• InChIKey: JKGPBUYUFORXRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3922509
• LogD (pH = 7.4): 0.367587
• Log P: 1.0376883
• 摩尔折射率: 132.95 cm^3
• 极化性: 46.91241 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.82
• LOG S: -0.14
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7