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

• ChemBase编号: 774678
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N(C(=O)C1CCN(Cc2occc2)CC1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H29N3O3/c26-22(18-8-11-24(12-9-18)16-20-6-3-13-27-20)25(17-21-7-4-14-28-21)15-19-5-1-2-10-23-19/h1-3,5-6,10,13,18,21H,4,7-9,11-12,14-17H2
• InChIKey: VLTPBIMVLQOLGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-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): -0.9916033
• LogD (pH = 7.4): 0.7996295
• Log P: 1.695271
• 摩尔折射率: 107.1773 cm^3
• 极化性: 41.79547 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.89
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7