N-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 470279
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: n1c(c(sc1C)CNC(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: O=C(NCc1sc(nc1C)C)CCC1CCCCN1C
• InChI: InChI=1S/C15H25N3OS/c1-11-14(20-12(2)17-11)10-16-15(19)8-7-13-6-4-5-9-18(13)3/h13H,4-10H2,1-3H3,(H,16,19)
• InChIKey: BNJFJOOFCCGLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.579184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0984824
• LogD (pH = 7.4): -0.81972754
• Log P: 1.2908336
• 摩尔折射率: 82.6955 cm^3
• 极化性: 32.045876 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.44
• LOG S: -2.58
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5