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

• ChemBase编号: 858209
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: N1(C(=O)C#Cc2ccccc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C#Cc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c30-26(11-9-21-5-2-1-3-6-21)29-12-4-7-23(19-29)28-15-13-27(14-16-28)18-22-8-10-24-25(17-22)32-20-31-24/h1-3,5-6,8,10,17,23H,4,7,12-16,18-20H2
• InChIKey: ZLDKZAUTOZVJNK-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-phenylprop-2-yn-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-phenylprop-2-yn-1-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(3-phenyl-2-propynoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2353271
• LogD (pH = 7.4): 2.95615
• Log P: 3.4716485
• 摩尔折射率: 121.7238 cm^3
• 极化性: 48.02015 Å^3
• 极化表面积: 45.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -2.98
• 极化表面积: 45.25 Å^2