N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 629284
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: n1c(CC(=O)N[C@@H]2[C@H](NC3CCN(CC3)CC)CC2)csc1C
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H28N4OS/c1-3-21-8-6-13(7-9-21)19-15-4-5-16(15)20-17(22)10-14-11-23-12(2)18-14/h11,13,15-16,19H,3-10H2,1-2H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: YIDJQFPBFDJETE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-ethylpiperidin-4-yl)amino]cyclobutyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{(1S*,2R*)-2-[(1-ethyl-4-piperidinyl)amino]cyclobutyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.411973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.469491
• LogD (pH = 7.4): -2.0774417
• Log P: 0.73997766
• 摩尔折射率: 93.1671 cm^3
• 极化性: 36.60934 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.13
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6