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

• ChemBase编号: 429735
• 分子式: C20H26F3N3O3
• 平均质量: 413.4339496
• 单一同位素质量: 413.19262637
• SMILES: N1(C(=O)CC(F)(F)F)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)CC(F)(F)F
• InChI: InChI=1S/C20H26F3N3O3/c21-20(22,23)11-19(27)26-5-1-2-16(13-26)25-8-6-24(7-9-25)12-15-3-4-17-18(10-15)29-14-28-17/h3-4,10,16H,1-2,5-9,11-14H2
• InChIKey: OGAKWSOHRGMKEH-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}-3,3,3-trifluoropropan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3,3,3-trifluoropropan-1-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(3,3,3-trifluoropropanoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• Acid pKa: 10.86121
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2686323
• LogD (pH = 7.4): 1.4908093
• Log P: 2.161062
• 摩尔折射率: 101.4786 cm^3
• 极化性: 38.82072 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -0.93
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4