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

• ChemBase编号: 544979
• 分子式: C15H21ClN2O2S
• 平均质量: 328.85744
• 单一同位素质量: 328.1012266
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1sc(cc1)Cl
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc(s1)Cl)CC1CC1
• InChI: InChI=1S/C15H21ClN2O2S/c16-13-5-4-12(21-13)8-17-10-15(20)6-1-7-18(14(15)19)9-11-2-3-11/h4-5,11,17,20H,1-3,6-10H2
• InChIKey: YZBCRNZJFHSWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• 别名: 3-({[(5-chloro-2-thienyl)methyl]amino}methyl)-1-(cyclopropylmethyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.37380442
• LogD (pH = 7.4): 1.3605299
• Log P: 2.1170964
• 摩尔折射率: 83.3461 cm^3
• 极化性: 33.10873 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: 2.71
• LOG S: -3.74
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6