1-methyl-4-[4-(piperidin-3-ylmethyl)benzoyl]piperazine

• ChemBase编号: 356196
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: C(=O)(N1CCN(CC1)C)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C18H27N3O/c1-20-9-11-21(12-10-20)18(22)17-6-4-15(5-7-17)13-16-3-2-8-19-14-16/h4-7,16,19H,2-3,8-14H2,1H3
• InChIKey: SRNJUZNQMOVNKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(piperidin-3-ylmethyl)benzoyl]piperazine
• IUPAC传统名: 1-methyl-4-[4-(piperidin-3-ylmethyl)benzoyl]piperazine
• 别名: 1-methyl-4-[4-(3-piperidinylmethyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.879246
• LogD (pH = 7.4): -1.0309224
• Log P: 1.7459451
• 摩尔折射率: 90.9249 cm^3
• 极化性: 34.940857 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.29
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3