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

• ChemBase编号: 413733
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C(=O)CCc2cnccc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)CCc1cccnc1
• InChI: InChI=1S/C25H32N4O3/c30-25(8-6-20-3-1-9-26-16-20)29-10-2-4-22(18-29)28-13-11-27(12-14-28)17-21-5-7-23-24(15-21)32-19-31-23/h1,3,5,7,9,15-16,22H,2,4,6,8,10-14,17-19H2
• InChIKey: TWMQGBORGPKJBK-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-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[3-(3-pyridinyl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3642705
• LogD (pH = 7.4): 1.4859148
• Log P: 2.157335
• 摩尔折射率: 123.0852 cm^3
• 极化性: 48.2268 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: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -1.49
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6