N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 645117
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(nc(sc1C)C)C(N(C(=O)C1CCN(Cc2occc2)CC1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H27N3O2S/c1-13(18-14(2)25-15(3)20-18)21(4)19(23)16-7-9-22(10-8-16)12-17-6-5-11-24-17/h5-6,11,13,16H,7-10,12H2,1-4H3
• InChIKey: WKSBBHMVRSSKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-N-methylpiperidine-4-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-(2-furylmethyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18163753
• LogD (pH = 7.4): 1.5953815
• Log P: 2.4908369
• 摩尔折射率: 100.2788 cm^3
• 极化性: 38.51179 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.47
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5