1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 594496
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCN(c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)CC1(O)CCCN(C1=O)CC1CC1
• InChI: InChI=1S/C21H31N3O3/c1-27-19-5-2-4-18(14-19)23-12-10-22(11-13-23)16-21(26)8-3-9-24(20(21)25)15-17-6-7-17/h2,4-5,14,17,26H,3,6-13,15-16H2,1H3
• InChIKey: SOTQTCZKKGPNNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(3-methoxyphenyl)-1-piperazinyl]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90978706
• LogD (pH = 7.4): 0.8632346
• Log P: 1.6733178
• 摩尔折射率: 106.1854 cm^3
• 极化性: 40.93953 Å^3
• 极化表面积: 56.25 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: 2.06
• LOG S: -2.57
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5