N-(oxolan-2-ylmethyl)-1-(pyrimidin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 342183
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N(C(=O)C1CCN(c2ncccn2)CC1)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H26N4O2S/c25-19(17-4-9-23(10-5-17)20-21-7-2-8-22-20)24(13-16-6-12-27-15-16)14-18-3-1-11-26-18/h2,6-8,12,15,17-18H,1,3-5,9-11,13-14H2
• InChIKey: JYQKEFMPCGXYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-(pyrimidin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-1-(pyrimidin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-pyrimidin-2-yl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4713385
• LogD (pH = 7.4): 2.4735613
• Log P: 2.4735897
• 摩尔折射率: 107.0675 cm^3
• 极化性: 40.48615 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.72
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6