1-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 369108
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(nc(cs1)CO)N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H29N5O2S/c27-14-18-15-29-21(24-18)25-9-5-19(6-10-25)26-8-2-4-17(13-26)20(28)23-12-16-3-1-7-22-11-16/h1,3,7,11,15,17,19,27H,2,4-6,8-10,12-14H2,(H,23,28)
• InChIKey: MYBZRLWUEUKCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.965451
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.42985
• LogD (pH = 7.4): -0.86578035
• Log P: 0.91781294
• 摩尔折射率: 114.3156 cm^3
• 极化性: 43.78374 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.72
• LOG S: -1.62
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6