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

• ChemBase编号: 653296
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)Cn1ccc(n1)C
• InChI: InChI=1S/C23H31N5O3/c1-18-6-8-28(24-18)16-23(29)27-7-2-3-20(15-27)26-11-9-25(10-12-26)14-19-4-5-21-22(13-19)31-17-30-21/h4-6,8,13,20H,2-3,7,9-12,14-17H2,1H3
• InChIKey: AMZLXNVDCMJTEJ-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-methyl-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-methylpyrazol-1-yl)ethanone
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3-methyl-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): -1.0471653
• LogD (pH = 7.4): 0.7049503
• Log P: 1.3299041
• 摩尔折射率: 128.913 cm^3
• 极化性: 45.862576 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: 2.45
• LOG S: -0.88
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 5