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

• ChemBase编号: 726583
• 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)CNCc1sc2c(c1)cccc2
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cc2c(s1)cccc2)CC1CC1
• InChI: InChI=1S/C19H24N2O2S/c22-18-19(23,8-3-9-21(18)12-14-6-7-14)13-20-11-16-10-15-4-1-2-5-17(15)24-16/h1-2,4-5,10,14,20,23H,3,6-9,11-13H2
• InChIKey: GQHPOBVVMWEFAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4519415
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.40461028
• LogD (pH = 7.4): 1.2472671
• Log P: 2.4426386
• 摩尔折射率: 95.6157 cm^3
• 极化性: 38.644917 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: 3.33
• LOG S: -4.26
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6