1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 592538
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(C(=O)N2CC(N3CCN(Cc4cc5c(OCO5)cc4)CC3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H29N5O3/c1-24-19(6-7-23-24)22(28)27-8-2-3-18(15-27)26-11-9-25(10-12-26)14-17-4-5-20-21(13-17)30-16-29-20/h4-7,13,18H,2-3,8-12,14-16H2,1H3
• InChIKey: NOBVIZITJXGYAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.97415173
• LogD (pH = 7.4): 0.75569344
• Log P: 1.2981347
• 摩尔折射率: 125.3706 cm^3
• 极化性: 43.81799 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.69
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 4