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

• ChemBase编号: 436967
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(CCc2c(ncs2)C)C)CC1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)CCc1scnc1C
• InChI: InChI=1S/C19H29N3O2S/c1-14-17(25-13-20-14)9-10-21(2)18(23)16-7-11-22(12-8-16)19(24)15-5-3-4-6-15/h13,15-16H,3-12H2,1-2H3
• InChIKey: PPCNEPXNUDJJKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7349254
• LogD (pH = 7.4): 1.7352501
• Log P: 1.7352542
• 摩尔折射率: 99.92 cm^3
• 极化性: 38.466305 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.23
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5