2-(4-ethylpiperazin-1-yl)-1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 364875
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H35N5O/c1-3-24-13-15-25(16-14-24)18-21(27)26-11-6-8-20(17-26)23(2)12-9-19-7-4-5-10-22-19/h4-5,7,10,20H,3,6,8-9,11-18H2,1-2H3
• InChIKey: SPKVLVJMGDMDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)ethanone
• 别名: 1-[(4-ethyl-1-piperazinyl)acetyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.4491343
• LogD (pH = 7.4): -0.9456892
• Log P: 0.8219842
• 摩尔折射率: 110.3502 cm^3
• 极化性: 43.154037 Å^3
• 极化表面积: 42.92 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: 0.62
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 6