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

• ChemBase编号: 734291
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)CCO)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: OCCC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H29N3O4/c24-11-5-20(25)23-6-1-2-17(14-23)22-9-7-21(8-10-22)13-16-3-4-18-19(12-16)27-15-26-18/h3-4,12,17,24H,1-2,5-11,13-15H2
• InChIKey: VQXKMRKSKJOAAZ-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-hydroxypropan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• 别名: 3-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 15.771117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9138299
• LogD (pH = 7.4): -0.15423416
• Log P: 0.5158637
• 摩尔折射率: 102.3208 cm^3
• 极化性: 40.166553 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.28
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 5