N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 574871
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N(C(=O)C1CCNCC1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(C1CCNCC1)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C17H25N3O2/c21-17(14-6-9-18-10-7-14)20(13-16-5-3-11-22-16)12-15-4-1-2-8-19-15/h1-2,4,8,14,16,18H,3,5-7,9-13H2
• InChIKey: AVEGLMDHXZRSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 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: 1
• LogD (pH = 5.5): -2.7161527
• LogD (pH = 7.4): -2.1142597
• Log P: 0.5275033
• 摩尔折射率: 84.8791 cm^3
• 极化性: 33.495144 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -1.42
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5