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

• ChemBase编号: 769359
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCOC)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H29N3O2/c1-24-15-9-19(23)22-10-5-8-18(16-22)21-13-11-20(12-14-21)17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3
• InChIKey: BZBDPQPVBYOKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-methoxy-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[1-(3-methoxypropanoyl)-3-piperidinyl]-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53675985
• LogD (pH = 7.4): 1.1846611
• Log P: 1.7024039
• 摩尔折射率: 97.191 cm^3
• 极化性: 37.37811 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: 1.49
• LOG S: -1.54
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4