6-amino-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]hexan-1-one

• ChemBase编号: 369061
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)CCCCCN)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: NCCCCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H34N4O/c22-12-6-2-5-11-21(26)25-13-7-10-20(18-25)24-16-14-23(15-17-24)19-8-3-1-4-9-19/h1,3-4,8-9,20H,2,5-7,10-18,22H2
• InChIKey: MLQOUUFZFQPDGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]hexan-1-one
• IUPAC传统名: 6-amino-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]hexan-1-one
• 别名: 6-oxo-6-[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]-1-hexanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1329582
• LogD (pH = 7.4): -0.99175686
• Log P: 2.1301942
• 摩尔折射率: 108.0543 cm^3
• 极化性: 41.90782 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.39
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 7