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

• ChemBase编号: 652529
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: n1c(sc(c1)CN1CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1)C
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H26N4O2S/c1-17-25-15-22(30-17)16-27-10-7-20(8-11-27)29-21-6-2-5-19(12-21)23(28)26-14-18-4-3-9-24-13-18/h2-6,9,12-13,15,20H,7-8,10-11,14,16H2,1H3,(H,26,28)
• InChIKey: NMVLKPGOEVWVNA-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-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}oxy)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.503237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26128346
• LogD (pH = 7.4): 1.5346421
• Log P: 2.0622678
• 摩尔折射率: 118.4489 cm^3
• 极化性: 45.347553 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: -4.82
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7