N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 723948
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: n1c(c(sc1CCC)CNC(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)CCC1CCCCN1C)C
• InChI: InChI=1S/C17H29N3OS/c1-4-7-17-19-13(2)15(22-17)12-18-16(21)10-9-14-8-5-6-11-20(14)3/h14H,4-12H2,1-3H3,(H,18,21)
• InChIKey: NUZBUJRVONIYBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9529614
• LogD (pH = 7.4): 0.3253822
• Log P: 2.4359381
• 摩尔折射率: 91.9234 cm^3
• 极化性: 35.72431 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.7
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7