1-(4-phenylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 680756
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(C(=O)CCC2CCN(Cc3cnccc3)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H32N4O/c29-24(28-17-15-27(16-18-28)23-6-2-1-3-7-23)9-8-21-10-13-26(14-11-21)20-22-5-4-12-25-19-22/h1-7,12,19,21H,8-11,13-18,20H2
• InChIKey: SAYKWBCGKDNZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-phenylpiperazin-1-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propan-1-one
• 别名: 1-phenyl-4-{3-[1-(3-pyridinylmethyl)-4-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27162135
• LogD (pH = 7.4): 1.4268312
• Log P: 2.7819002
• 摩尔折射率: 118.166 cm^3
• 极化性: 45.392563 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.24
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6