2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 446513
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: C(=O)(N1CCCCC1)CN1CCN(CC2CC=CCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C18H31N3O/c22-18(21-9-5-2-6-10-21)16-20-13-11-19(12-14-20)15-17-7-3-1-4-8-17/h1,3,17H,2,4-16H2
• InChIKey: TUBBODKTZOVZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-1-(piperidin-1-yl)ethanone
• 别名: 1-(3-cyclohexen-1-ylmethyl)-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3380107
• LogD (pH = 7.4): 0.33234075
• Log P: 1.7584096
• 摩尔折射率: 92.742 cm^3
• 极化性: 35.72197 Å^3
• 极化表面积: 26.79 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: 2.59
• LOG S: -3.64
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4