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

• ChemBase编号: 506426
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: n1c(CC(=O)N(CC2CN(CCc3ccc(cc3)OC)CCC2)C)csc1C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C22H31N3O2S/c1-17-23-20(16-28-17)13-22(26)24(2)14-19-5-4-11-25(15-19)12-10-18-6-8-21(27-3)9-7-18/h6-9,16,19H,4-5,10-15H2,1-3H3
• InChIKey: GKOBJSYYIAYOAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4619193
• LogD (pH = 7.4): 1.0635142
• Log P: 2.803538
• 摩尔折射率: 114.2594 cm^3
• 极化性: 44.156982 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: 3.28
• LOG S: -3.62
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7