3-{[(1-benzothiophen-5-ylmethyl)amino]methyl}-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 790867
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1cc2c(scc2)cc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc2c(c1)ccs2)CC1CCC1
• InChI: InChI=1S/C20H26N2O2S/c23-19-20(24,8-2-9-22(19)13-15-3-1-4-15)14-21-12-16-5-6-18-17(11-16)7-10-25-18/h5-7,10-11,15,21,24H,1-4,8-9,12-14H2
• InChIKey: NFRPTDNHAORQKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-benzothiophen-5-ylmethyl)amino]methyl}-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(1-benzothiophen-5-ylmethyl)amino]methyl}-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one
• 别名: 3-{[(1-benzothien-5-ylmethyl)amino]methyl}-1-(cyclobutylmethyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.452385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17274795
• LogD (pH = 7.4): 1.4243137
• Log P: 2.754768
• 摩尔折射率: 100.4326 cm^3
• 极化性: 40.483917 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.89
• LOG S: -4.53
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6