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

• ChemBase编号: 443570
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1cc2c(scc2)cc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc2c(c1)ccs2)CC1CC1
• InChI: InChI=1S/C19H24N2O2S/c22-18-19(23,7-1-8-21(18)12-14-2-3-14)13-20-11-15-4-5-17-16(10-15)6-9-24-17/h4-6,9-10,14,20,23H,1-3,7-8,11-13H2
• InChIKey: RRSLCQMEKSJOID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.640667 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
• Acid pKa: 12.452385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6173166
• LogD (pH = 7.4): 0.97974503
• Log P: 2.3101993
• 摩尔折射率: 95.8316 cm^3

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.21