N-(2-methoxyethyl)-3-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 579112
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: n1c(sc(c1)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1cnc(s1)C
• InChI: InChI=1S/C20H27N3O3S/c1-15-22-13-19(27-15)14-23-9-6-17(7-10-23)26-18-5-3-4-16(12-18)20(24)21-8-11-25-2/h3-5,12-13,17H,6-11,14H2,1-2H3,(H,21,24)
• InChIKey: BCSJPAUYHRXFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: N-(2-methoxyethyl)-3-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.56998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.742632
• LogD (pH = 7.4): 0.9818049
• Log P: 1.5084916
• 摩尔折射率: 107.0367 cm^3
• 极化性: 41.047764 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.93
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7