N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 430658
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(Cc2cc(O)ccc2)CC(CNC(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)NCC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C18H26N2O2/c21-17-8-1-4-14(10-17)12-20-9-3-5-15(13-20)11-19-18(22)16-6-2-7-16/h1,4,8,10,15-16,21H,2-3,5-7,9,11-13H2,(H,19,22)
• InChIKey: VJVYCEKGDSKKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[1-(3-hydroxybenzyl)piperidin-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.4656105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3866223
• LogD (pH = 7.4): 1.3769057
• Log P: 2.1341264
• 摩尔折射率: 88.1266 cm^3
• 极化性: 34.305035 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.02
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5