1-cyclopropanecarbonyl-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 735283
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: C(=O)(N1CCC(C(=O)N(Cc2nccs2)CCO)CC1)C1CC1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)C(=O)C1CC1)Cc1nccs1
• InChI: InChI=1S/C16H23N3O3S/c20-9-8-19(11-14-17-5-10-23-14)16(22)13-3-6-18(7-4-13)15(21)12-1-2-12/h5,10,12-13,20H,1-4,6-9,11H2
• InChIKey: RFOFKNZMBLCDRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.57342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3234836
• LogD (pH = 7.4): -0.32329193
• Log P: -0.32328948
• 摩尔折射率: 87.0963 cm^3
• 极化性: 33.70563 Å^3
• 极化表面积: 73.74 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: 0.63
• LOG S: -2.2
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6