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

• ChemBase编号: 480208
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)CCc1cnn(c1)C
• InChI: InChI=1S/C24H33N5O3/c1-26-15-20(14-25-26)5-7-24(30)29-8-2-3-21(17-29)28-11-9-27(10-12-28)16-19-4-6-22-23(13-19)32-18-31-22/h4,6,13-15,21H,2-3,5,7-12,16-18H2,1H3
• InChIKey: BYAZMUBFQZYIDK-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}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.62692964
• LogD (pH = 7.4): 1.1327682
• Log P: 1.8028675
• 摩尔折射率: 134.1455 cm^3
• 极化性: 47.700333 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.8
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6