N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 570285
• 分子式: C20H34N4OS
• 平均质量: 378.57516
• 单一同位素质量: 378.24533273
• SMILES: N1(CC(C(=O)NCCc2c(ncs2)C)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCCc1scnc1C
• InChI: InChI=1S/C20H34N4OS/c1-15(2)23-11-7-18(8-12-23)24-10-4-5-17(13-24)20(25)21-9-6-19-16(3)22-14-26-19/h14-15,17-18H,4-13H2,1-3H3,(H,21,25)
• InChIKey: DHMCSSWTNFXDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-isopropyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.492334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9930224
• LogD (pH = 7.4): -1.5489626
• Log P: 1.5718468
• 摩尔折射率: 108.6154 cm^3
• 极化性: 42.12794 Å^3
• 极化表面积: 48.47 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: 1.8
• LOG S: -2.73
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5