2-(2-methyl-1,3-thiazol-4-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 587365
• 分子式: C26H32N4OS
• 平均质量: 448.62348
• 单一同位素质量: 448.22968266
• SMILES: n1c(CC(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)csc1C
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)Cc1csc(n1)C
• InChI: InChI=1S/C26H32N4OS/c1-20-6-3-4-8-24(20)18-29-12-9-22(10-13-29)16-30(17-23-7-5-11-27-15-23)26(31)14-25-19-32-21(2)28-25/h3-8,11,15,19,22H,9-10,12-14,16-18H2,1-2H3
• InChIKey: DBKPFYBSFXWMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2851279
• LogD (pH = 7.4): 1.8419862
• Log P: 3.6512136
• 摩尔折射率: 130.6369 cm^3
• 极化性: 50.331913 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8