N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 843115
• 分子式: C18H19ClN2O2S
• 平均质量: 362.87366
• 单一同位素质量: 362.08557654
• SMILES: N1(CC(C(=O)NCc2c(c3c(s2)cccc3)Cl)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C18H19ClN2O2S/c19-17-13-3-1-2-4-14(13)24-15(17)9-20-18(23)11-5-8-16(22)21(10-11)12-6-7-12/h1-4,11-12H,5-10H2,(H,20,23)
• InChIKey: UTRIUZVDVBMNKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
• 别名: N-[(3-chloro-1-benzothien-2-yl)methyl]-1-cyclopropyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.732925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6865673
• LogD (pH = 7.4): 2.6865673
• Log P: 2.6865673
• 摩尔折射率: 94.3132 cm^3
• 极化性: 37.769543 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.92
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4