N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3-methylpiperidin-1-yl)propanamide

• ChemBase编号: 699585
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: n1c(csc1C)CN(C(=O)CCN1CC(CCC1)C)C
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C15H25N3OS/c1-12-5-4-7-18(9-12)8-6-15(19)17(3)10-14-11-20-13(2)16-14/h11-12H,4-10H2,1-3H3
• InChIKey: ZCYFMGXYZYZSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3-methylpiperidin-1-yl)propanamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(3-methylpiperidin-1-yl)propanamide
• 别名: N-methyl-3-(3-methyl-1-piperidinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.067249
• LogD (pH = 7.4): -0.8895479
• Log P: 1.3487165
• 摩尔折射率: 82.7408 cm^3
• 极化性: 32.127045 Å^3
• 极化表面积: 36.44 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: 2.08
• LOG S: -1.76
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5