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

• ChemBase编号: 824109
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)CCc1c[nH]nc1
• InChI: InChI=1S/C23H31N5O3/c29-23(6-4-19-13-24-25-14-19)28-7-1-2-20(16-28)27-10-8-26(9-11-27)15-18-3-5-21-22(12-18)31-17-30-21/h3,5,12-14,20H,1-2,4,6-11,15-17H2,(H,24,25)
• InChIKey: YMJDFDMQLBPKAU-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-(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-(1H-pyrazol-4-yl)propan-1-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[3-(1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75064516
• LogD (pH = 7.4): 1.0090915
• Log P: 1.6791915
• 摩尔折射率: 118.9295 cm^3
• 极化性: 45.94102 Å^3
• 极化表面积: 73.93 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.94
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 6