3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 439795
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: N1(C(=O)CCC2CCN(CC2)C(COc2ccccc2)C)CCN(CC1)c1ccccc1
• Canonical SMILES: CC(N1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c1-23(22-32-26-10-6-3-7-11-26)28-16-14-24(15-17-28)12-13-27(31)30-20-18-29(19-21-30)25-8-4-2-5-9-25/h2-11,23-24H,12-22H2,1H3
• InChIKey: JCIKKFZPLOFYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(1-methyl-2-phenoxyethyl)-4-piperidinyl]propanoyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0197303
• LogD (pH = 7.4): 2.475239
• Log P: 4.3357244
• 摩尔折射率: 130.6813 cm^3
• 极化性: 50.65939 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.69
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8