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

• ChemBase编号: 841198
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: c1(nc(sc1)C)C(=O)NCC(Oc1ccc(CN2CCC(CC2)c2ccccc2)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)c1ccccc1)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C26H31N3O2S/c1-19(16-27-26(30)25-18-32-20(2)28-25)31-24-10-8-21(9-11-24)17-29-14-12-23(13-15-29)22-6-4-3-5-7-22/h3-11,18-19,23H,12-17H2,1-2H3,(H,27,30)
• InChIKey: VBLYSAXRDZIVCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2929485
• LogD (pH = 7.4): 2.8913066
• Log P: 4.4884806
• 摩尔折射率: 129.6095 cm^3
• 极化性: 49.86373 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: 5.54
• LOG S: -6.24
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8