1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 434198
• 分子式: C21H34N4O2S
• 平均质量: 406.58526
• 单一同位素质量: 406.24024735
• SMILES: n1c(sc(c1)CN1CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cnc(s1)C)NCC1CCCO1
• InChI: InChI=1S/C21H34N4O2S/c1-16-22-14-20(28-16)15-24-8-6-18(7-9-24)25-10-4-17(5-11-25)21(26)23-13-19-3-2-12-27-19/h14,17-19H,2-13,15H2,1H3,(H,23,26)
• InChIKey: LHMLZFRHACEVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.813498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.680435
• LogD (pH = 7.4): -1.6470323
• Log P: 0.76417875
• 摩尔折射率: 112.8405 cm^3
• 极化性: 43.94736 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 0.43
• LOG S: -2.44
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6