1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 684118
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CN2CCN(c3cc(ccc3)C)CC2)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)CN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H33N3O2/c1-3-21(17-25)8-5-9-24(16-21)20(26)15-22-10-12-23(13-11-22)19-7-4-6-18(2)14-19/h4,6-7,14,25H,3,5,8-13,15-17H2,1-2H3
• InChIKey: UFXJJWIDAXBEQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
• 别名: (3-ethyl-1-{[4-(3-methylphenyl)-1-piperazinyl]acetyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.07093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1698349
• LogD (pH = 7.4): 2.2510724
• Log P: 2.3173609
• 摩尔折射率: 106.6655 cm^3
• 极化性: 40.912163 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.38
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5