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

• ChemBase编号: 552386
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CC(C)C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CC(CC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H33N3O3/c1-17(2)12-22(26)25-7-3-4-19(15-25)24-10-8-23(9-11-24)14-18-5-6-20-21(13-18)28-16-27-20/h5-6,13,17,19H,3-4,7-12,14-16H2,1-2H3
• InChIKey: AHLZMPBDTCQSSO-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-methylbutan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-methylbutan-1-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(3-methylbutanoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09852859
• LogD (pH = 7.4): 1.8581245
• Log P: 2.5282226
• 摩尔折射率: 109.6957 cm^3
• 极化性: 43.215168 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: 2.91
• LOG S: -0.91
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4