N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1,3-thiazol-5-yl)acetamide

• ChemBase编号: 756930
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: C(=O)(Cc1scnc1)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cc1cncs1)C
• InChI: InChI=1S/C21H29N3O2S/c1-23(21(25)13-20-14-22-16-27-20)15-18-8-11-24(12-9-18)10-7-17-3-5-19(26-2)6-4-17/h3-6,14,16,18H,7-13,15H2,1-2H3
• InChIKey: OPZBDUATQHVZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1,3-thiazol-5-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1,3-thiazol-5-yl)acetamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1,3-thiazol-5-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.84846735
• LogD (pH = 7.4): 0.7117109
• Log P: 2.3855057
• 摩尔折射率: 110.0736 cm^3
• 极化性: 42.39933 Å^3
• 极化表面积: 45.67 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: 1.92
• LOG S: -3.67
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8