1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 406030
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ncsc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1cscn1
• InChI: InChI=1S/C20H30N4O2S/c25-19(21-8-5-17-13-27-14-22-17)16-2-1-9-24(12-16)18-6-10-23(11-7-18)20(26)15-3-4-15/h13-16,18H,1-12H2,(H,21,25)
• InChIKey: RRIZMMFKHMJVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.272181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.818107
• LogD (pH = 7.4): -1.5447094
• Log P: 0.57116824
• 摩尔折射率: 106.0546 cm^3
• 极化性: 41.19213 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.66
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6