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

• ChemBase编号: 756985
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CO)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: OCC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H27N3O4/c23-13-19(24)22-5-1-2-16(12-22)21-8-6-20(7-9-21)11-15-3-4-17-18(10-15)26-14-25-17/h3-4,10,16,23H,1-2,5-9,11-14H2
• InChIKey: FXESMRMGKBBTTB-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-hydroxyethan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-hydroxyethanone
• 别名: 2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0680525
• LogD (pH = 7.4): -0.32215193
• Log P: 0.27885097
• 摩尔折射率: 97.6214 cm^3
• 极化性: 38.32947 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.03
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 4