N-(pyridin-2-ylmethyl)-2-[4-(4-{[2-(1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 505856
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: N1(c2ccc(CC(=O)NCc3ncccc3)cc2)CCC(CC1)NCCc1ncsc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCc1cscn1)NCc1ccccn1
• InChI: InChI=1S/C24H29N5OS/c30-24(27-16-21-3-1-2-11-25-21)15-19-4-6-23(7-5-19)29-13-9-20(10-14-29)26-12-8-22-17-31-18-28-22/h1-7,11,17-18,20,26H,8-10,12-16H2,(H,27,30)
• InChIKey: GXIFNEAATLMWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-2-[4-(4-{[2-(1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-2-[4-(4-{[2-(1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-(2-pyridinylmethyl)-2-[4-(4-{[2-(1,3-thiazol-4-yl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.294861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1544664
• LogD (pH = 7.4): -0.17541882
• Log P: 2.0695527
• 摩尔折射率: 124.6012 cm^3
• 极化性: 47.86329 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -5.33
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 9