3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 762669
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: C(=O)(Nc1c(CN2CCCCC2)cccc1)N(Cc1nc(cs1)C)C
• Canonical SMILES: O=C(N(Cc1scc(n1)C)C)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c1-15-14-25-18(20-15)13-22(2)19(24)21-17-9-5-4-8-16(17)12-23-10-6-3-7-11-23/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,21,24)
• InChIKey: WGDMIMOTQIBWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.939398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0934274
• LogD (pH = 7.4): 1.6709677
• Log P: 2.7043283
• 摩尔折射率: 103.8153 cm^3
• 极化性: 39.15335 Å^3
• 极化表面积: 48.47 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: 3.0
• LOG S: -4.38
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5