1-(carbamoylmethyl)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 480585
• 分子式: C17H20ClN3O2S
• 平均质量: 365.8776
• 单一同位素质量: 365.09647558
• SMILES: c1(c2c(sc1)ccc(c2)Cl)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCc1csc2c1cc(Cl)cc2
• InChI: InChI=1S/C17H20ClN3O2S/c18-13-1-2-15-14(7-13)12(10-24-15)8-20-17(23)11-3-5-21(6-4-11)9-16(19)22/h1-2,7,10-11H,3-6,8-9H2,(H2,19,22)(H,20,23)
• InChIKey: MFVHVFGRDPQAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(5-chloro-1-benzothien-3-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.826081
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28030902
• LogD (pH = 7.4): 1.2841123
• Log P: 1.5555968
• 摩尔折射率: 95.7532 cm^3
• 极化性: 38.153713 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.39
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5