1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 717993
• 分子式: C21H32ClN3O2
• 平均质量: 393.95068
• 单一同位素质量: 393.21830496
• SMILES: C(=O)(NC(C)C)C1CCN(C2CCN(Cc3c(ccc(c3)Cl)O)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cc(Cl)ccc1O)C
• InChI: InChI=1S/C21H32ClN3O2/c1-15(2)23-21(27)16-5-11-25(12-6-16)19-7-9-24(10-8-19)14-17-13-18(22)3-4-20(17)26/h3-4,13,15-16,19,26H,5-12,14H2,1-2H3,(H,23,27)
• InChIKey: OZXOAGPMSDZRIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-(5-chloro-2-hydroxybenzyl)-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.1195345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1456778
• LogD (pH = 7.4): 0.38851485
• Log P: 1.1583555
• 摩尔折射率: 111.1057 cm^3
• 极化性: 43.214027 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.7
• LOG S: -2.99
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4