N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 465450
• 分子式: C26H32N4OS
• 平均质量: 448.62348
• 单一同位素质量: 448.22968266
• SMILES: n1c(sc2c1cc(C(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)cc2)C
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H32N4OS/c1-19-28-24-15-22(8-9-25(24)32-19)26(31)30(18-21-5-4-12-27-16-21)17-20-10-13-29(14-11-20)23-6-2-3-7-23/h4-5,8-9,12,15-16,20,23H,2-3,6-7,10-11,13-14,17-18H2,1H3
• InChIKey: APEHIIWXKHNIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-methyl-N-(3-pyridinylmethyl)-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3564405
• LogD (pH = 7.4): 1.381848
• Log P: 3.8834383
• 摩尔折射率: 129.5792 cm^3
• 极化性: 51.084366 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 3.9
• LOG S: -4.99
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6