N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 364565
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: c1(C(=O)NCC(Oc2ccc(CN3CCC(CC3)c3ccccc3)cc2)C)scnc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)c1ccccc1)CNC(=O)c1cncs1
• InChI: InChI=1S/C25H29N3O2S/c1-19(15-27-25(29)24-16-26-18-31-24)30-23-9-7-20(8-10-23)17-28-13-11-22(12-14-28)21-5-3-2-4-6-21/h2-10,16,18-19,22H,11-15,17H2,1H3,(H,27,29)
• InChIKey: IDJADEXKCHNDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-1,3-thiazole-5-carboxamide
• 别名: N-(2-{4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}propyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.594868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9164739
• LogD (pH = 7.4): 2.5148335
• Log P: 4.1120048
• 摩尔折射率: 125.3249 cm^3
• 极化性: 48.10861 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: 4.69
• LOG S: -5.54
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8