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

• ChemBase编号: 822726
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C2CCN(Cc3cc(O)ccc3)CC2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(c1)O)NCC1CCCO1
• InChI: InChI=1S/C23H35N3O3/c27-21-4-1-3-18(15-21)17-25-10-8-20(9-11-25)26-12-6-19(7-13-26)23(28)24-16-22-5-2-14-29-22/h1,3-4,15,19-20,22,27H,2,5-14,16-17H2,(H,24,28)
• InChIKey: GABZKNLAYKTPLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.26905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0100842
• LogD (pH = 7.4): -0.9199488
• Log P: 0.6623233
• 摩尔折射率: 115.3882 cm^3
• 极化性: 45.003082 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 0.92
• LOG S: -2.44
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6