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

• ChemBase编号: 471525
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CCC2CCN(C3CCOCC3)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C23H35N3O2/c27-23(26-16-14-25(15-17-26)21-4-2-1-3-5-21)7-6-20-8-12-24(13-9-20)22-10-18-28-19-11-22/h1-5,20,22H,6-19H2
• InChIKey: URHILMZUBXPRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(oxan-4-yl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(oxan-4-yl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-phenyl-4-{3-[1-(tetrahydro-2H-pyran-4-yl)-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): -1.2423409
• LogD (pH = 7.4): -0.4889391
• Log P: 2.2362857
• 摩尔折射率: 114.1858 cm^3
• 极化性: 44.018154 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.92
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5