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

• ChemBase编号: 314677
• 分子式: C31H36N4O4
• 平均质量: 528.64194
• 单一同位素质量: 528.27365565
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H36N4O4/c36-31(19-24-6-7-29-30(18-24)38-23-37-29)35-11-8-27(9-12-35)39-28-5-1-3-25(17-28)21-33-13-15-34(16-14-33)22-26-4-2-10-32-20-26/h1-7,10,17-18,20,27H,8-9,11-16,19,21-23H2
• InChIKey: CWJMMBAMVSGZNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethanone
• 别名: 1-(3-{[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]oxy}benzyl)-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5281802
• LogD (pH = 7.4): 2.265033
• Log P: 2.8221653
• 摩尔折射率: 149.7808 cm^3
• 极化性: 58.493507 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 8