3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 606195
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(=O)CCC2CN(Cc3cc4c(OCCO4)cc3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H34N4O3/c31-26(30-14-12-29(13-15-30)25-5-1-2-10-27-25)9-7-21-4-3-11-28(19-21)20-22-6-8-23-24(18-22)33-17-16-32-23/h1-2,5-6,8,10,18,21H,3-4,7,9,11-17,19-20H2
• InChIKey: VYOIACJFGAHDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6905056
• LogD (pH = 7.4): 1.8996946
• Log P: 2.967444
• 摩尔折射率: 129.3599 cm^3
• 极化性: 49.68617 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.03
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6