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

• ChemBase编号: 637628
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: n1c(sc(c1)CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1)C
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C23H26N4O2S/c1-17-25-15-22(30-17)16-27-12-8-21(9-13-27)29-20-4-2-19(3-5-20)23(28)26-14-18-6-10-24-11-7-18/h2-7,10-11,15,21H,8-9,12-14,16H2,1H3,(H,26,28)
• InChIKey: XCJTYYFVEMKLFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3204629
• LogD (pH = 7.4): 1.5174116
• Log P: 2.0622678
• 摩尔折射率: 118.4489 cm^3
• 极化性: 45.34669 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.86
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7