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

• ChemBase编号: 623660
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: n1c(sc(c1)CN1CCC(Oc2cc(C(=O)NCCc3ccccc3)ccc2)CC1)C
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H29N3O2S/c1-19-27-17-24(31-19)18-28-14-11-22(12-15-28)30-23-9-5-8-21(16-23)25(29)26-13-10-20-6-3-2-4-7-20/h2-9,16-17,22H,10-15,18H2,1H3,(H,26,29)
• InChIKey: YBSJSIAZYXPRCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3174145
• LogD (pH = 7.4): 3.0418673
• Log P: 3.5686014
• 摩尔折射率: 125.3608 cm^3
• 极化性: 48.086002 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.85
• LOG S: -6.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8