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

• ChemBase编号: 480322
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: N1(C(=O)CCCC(=O)OC)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H33N3O5/c1-29-23(28)6-2-5-22(27)26-9-3-4-19(16-26)25-12-10-24(11-13-25)15-18-7-8-20-21(14-18)31-17-30-20/h7-8,14,19H,2-6,9-13,15-17H2,1H3
• InChIKey: FHHJKXFNNBVMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9182695
• LogD (pH = 7.4): 0.84132636
• Log P: 1.5114245
• 摩尔折射率: 116.1826 cm^3
• 极化性: 45.845524 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.48
• LOG S: -0.65
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7