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

• ChemBase编号: 491413
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: N1(C(=O)Cc2cscc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1cscc1
• InChI: InChI=1S/C23H29N3O3S/c27-23(13-19-5-11-30-16-19)26-6-1-2-20(15-26)25-9-7-24(8-10-25)14-18-3-4-21-22(12-18)29-17-28-21/h3-5,11-12,16,20H,1-2,6-10,13-15,17H2
• InChIKey: XNERPYSWOUIXNM-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-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(3-thienylacetyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2899034
• LogD (pH = 7.4): 2.0482621
• Log P: 2.7108808
• 摩尔折射率: 117.7469 cm^3
• 极化性: 45.939144 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: 4.51
• LOG S: -1.38
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5