1-[1-(2-phenylethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 456566
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: N1(CC(C(=O)NCc2nccs2)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C23H32N4OS/c28-23(25-17-22-24-11-16-29-22)20-7-4-12-27(18-20)21-9-14-26(15-10-21)13-8-19-5-2-1-3-6-19/h1-3,5-6,11,16,20-21H,4,7-10,12-15,17-18H2,(H,25,28)
• InChIKey: FNUFBQBFHLIIOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.502035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0645888
• LogD (pH = 7.4): -0.6346758
• Log P: 2.3322937
• 摩尔折射率: 118.9016 cm^3
• 极化性: 46.20542 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.91
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7