1-(cyclopropylmethyl)-3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 556583
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)CC1(O)CCCN(C1=O)CC1CC1
• InChI: InChI=1S/C16H29N3O2/c1-2-17-8-10-18(11-9-17)13-16(21)6-3-7-19(15(16)20)12-14-4-5-14/h14,21H,2-13H2,1H3
• InChIKey: ZEWRFWBNEJHFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-[(4-ethyl-1-piperazinyl)methyl]-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.665314
• LogD (pH = 7.4): -0.9351098
• Log P: 0.29667678
• 摩尔折射率: 83.9723 cm^3
• 极化性: 32.89506 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.57
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4