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

• ChemBase编号: 507660
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: C(=O)(N(Cc1c(ncs1)C)Cc1ccccc1)C1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C20H27N3OS/c1-3-22-12-8-7-11-18(22)20(24)23(13-17-9-5-4-6-10-17)14-19-16(2)21-15-25-19/h4-6,9-10,15,18H,3,7-8,11-14H2,1-2H3
• InChIKey: XQDOBRJQWDTKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-benzyl-1-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-2-carboxamide
• 别名: N-benzyl-1-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0779358
• LogD (pH = 7.4): 2.7275577
• Log P: 3.0992413
• 摩尔折射率: 103.1334 cm^3
• 极化性: 39.87079 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6