3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase编号: 389257
• 分子式: C24H33N3O2S
• 平均质量: 427.60272
• 单一同位素质量: 427.22934831
• SMILES: c1(nc(cs1)C)C(N(C(=O)c1cc(OC2CCN(CC2)C2CCCC2)ccc1)C)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1)C)C
• InChI: InChI=1S/C24H33N3O2S/c1-17-16-30-23(25-17)18(2)26(3)24(28)19-7-6-10-22(15-19)29-21-11-13-27(14-12-21)20-8-4-5-9-20/h6-7,10,15-16,18,20-21H,4-5,8-9,11-14H2,1-3H3
• InChIKey: MPYQIXSFAVZLDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
• 别名: 3-[(1-cyclopentyl-4-piperidinyl)oxy]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26902112
• LogD (pH = 7.4): 1.5622303
• Log P: 3.6516418
• 摩尔折射率: 121.4907 cm^3
• 极化性: 46.97086 Å^3
• 极化表面积: 45.67 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: 3.44
• LOG S: -4.88
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6