N-cyclopropyl-4-methoxy-3-{[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 571234
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c12n(c(c(n1)C)CN1CCC(Oc3cc(C(=O)NC4CC4)ccc3OC)CC1)ccs2
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1c(C)nc2n1ccs2)C(=O)NC1CC1
• InChI: InChI=1S/C23H28N4O3S/c1-15-19(27-11-12-31-23(27)24-15)14-26-9-7-18(8-10-26)30-21-13-16(3-6-20(21)29-2)22(28)25-17-4-5-17/h3,6,11-13,17-18H,4-5,7-10,14H2,1-2H3,(H,25,28)
• InChIKey: AINHPESXVFTGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-{[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-{[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]oxy}benzamide
• 别名: N-cyclopropyl-4-methoxy-3-({1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.807402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.037181567
• LogD (pH = 7.4): 1.5395018
• Log P: 1.8204397
• 摩尔折射率: 132.1578 cm^3
• 极化性: 46.023273 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.97
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6