N-cyclopropyl-1-{1-[3-(thiophen-2-yl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 628292
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCc3sccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CCc1cccs1)NC1CC1
• InChI: InChI=1S/C21H31N3O2S/c25-20(8-7-19-4-2-14-27-19)23-12-9-18(10-13-23)24-11-1-3-16(15-24)21(26)22-17-5-6-17/h2,4,14,16-18H,1,3,5-13,15H2,(H,22,26)
• InChIKey: YQIHBOJAZHJEOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[3-(thiophen-2-yl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[3-(thiophen-2-yl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[3-(2-thienyl)propanoyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6239502
• LogD (pH = 7.4): -0.29812217
• Log P: 1.7469759
• 摩尔折射率: 108.2352 cm^3
• 极化性: 42.051144 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.64
• LOG S: -3.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6