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

• ChemBase编号: 726465
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCC2CCN(Cc3ccncc3)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H32N4O/c1-2-22-13-15-24(16-14-22)20(25)4-3-18-7-11-23(12-8-18)17-19-5-9-21-10-6-19/h5-6,9-10,18H,2-4,7-8,11-17H2,1H3
• InChIKey: KDHOEJXZGXIPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one
• 别名: 1-ethyl-4-{3-[1-(4-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): -3.6923218
• LogD (pH = 7.4): -0.4685757
• Log P: 1.247588
• 摩尔折射率: 102.4161 cm^3
• 极化性: 39.85904 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -0.46
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5