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

• ChemBase编号: 465454
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(C(=O)N2CC(N3CCN(Cc4cc5c(OCO5)cc4)CC3)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H31N5O3/c1-2-28-15-19(13-24-28)23(29)27-7-3-4-20(16-27)26-10-8-25(9-11-26)14-18-5-6-21-22(12-18)31-17-30-21/h5-6,12-13,15,20H,2-4,7-11,14,16-17H2,1H3
• InChIKey: FMZMUSFESHTDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-ethyl-1H-pyrazol-4-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): -0.52813846
• LogD (pH = 7.4): 1.1994759
• Log P: 1.7349415
• 摩尔折射率: 130.2417 cm^3
• 极化性: 45.654243 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: 2.31
• LOG S: -1.48
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 4