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

• ChemBase编号: 822595
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)Cn1nc(cc1C)C
• InChI: InChI=1S/C24H33N5O3/c1-18-12-19(2)29(25-18)16-24(30)28-7-3-4-21(15-28)27-10-8-26(9-11-27)14-20-5-6-22-23(13-20)32-17-31-22/h5-6,12-13,21H,3-4,7-11,14-17H2,1-2H3
• InChIKey: XMKPHNDVIKMJRB-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}-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8492356
• LogD (pH = 7.4): 0.90449095
• Log P: 1.5294654
• 摩尔折射率: 134.0627 cm^3
• 极化性: 47.623604 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.17
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 5