N-(oxolan-2-ylmethyl)-1-(propan-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 419516
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H31N3O2/c1-16(2)22-11-8-17(9-12-22)20(24)23(15-19-7-5-13-25-19)14-18-6-3-4-10-21-18/h3-4,6,10,16-17,19H,5,7-9,11-15H2,1-2H3
• InChIKey: SZPMBOIWQYTSRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-(propan-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-isopropyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6690463
• LogD (pH = 7.4): -0.24267776
• Log P: 1.6839342
• 摩尔折射率: 99.3412 cm^3
• 极化性: 39.01918 Å^3
• 极化表面积: 45.67 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: 1.28
• LOG S: -1.51
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6