1-(3-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 681590
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(C1CN(C(=O)C)CCC1)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C18H28N4O2/c1-16(23)22-8-4-5-17(15-22)18(24)21-13-11-20(12-14-21)10-9-19-6-2-3-7-19/h2-3,6-7,17H,4-5,8-15H2,1H3
• InChIKey: FTPGYCWHLFZTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{4-[2-(pyrrol-1-yl)ethyl]piperazine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: 1-[(1-acetyl-3-piperidinyl)carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5071088
• LogD (pH = 7.4): 0.008237162
• Log P: 0.23889205
• 摩尔折射率: 93.8974 cm^3
• 极化性: 36.22901 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.32
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4