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

• ChemBase编号: 453408
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(ncc(s1)CN1CCC(CCC(=O)NCc2cnccc2)CC1)N(C)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C20H29N5OS/c1-24(2)20-23-14-18(27-20)15-25-10-7-16(8-11-25)5-6-19(26)22-13-17-4-3-9-21-12-17/h3-4,9,12,14,16H,5-8,10-11,13,15H2,1-2H3,(H,22,26)
• InChIKey: POCXMIXMCHDNER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.282791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8067105
• LogD (pH = 7.4): 1.0186911
• Log P: 2.1279836
• 摩尔折射率: 110.2277 cm^3
• 极化性: 42.034477 Å^3
• 极化表面积: 61.36 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: 1.55
• LOG S: -3.74
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7