1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 849832
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCC(CC1)(CO)Cc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-2-22-12-14-23(15-13-22)17-20(26)24-10-8-21(18-25,9-11-24)16-19-6-4-3-5-7-19/h3-7,25H,2,8-18H2,1H3
• InChIKey: FBKKHGRPQWJDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone
• 别名: {4-benzyl-1-[(4-ethyl-1-piperazinyl)acetyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1307085
• LogD (pH = 7.4): 0.6207864
• Log P: 1.2475237
• 摩尔折射率: 106.1234 cm^3
• 极化性: 41.301888 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -0.75
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5