1-amino-N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)cyclobutane-1-carboxamide

• ChemBase编号: 734750
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(Cc2cc(O)ccc2)CC(CCNC(=O)C2(N)CCC2)CCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)CCNC(=O)C1(N)CCC1
• InChI: InChI=1S/C19H29N3O2/c20-19(8-3-9-19)18(24)21-10-7-15-5-2-11-22(13-15)14-16-4-1-6-17(23)12-16/h1,4,6,12,15,23H,2-3,5,7-11,13-14,20H2,(H,21,24)
• InChIKey: GRMLYOJHIOWCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-amino-N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)cyclobutane-1-carboxamide
• 别名: 1-amino-N-{2-[1-(3-hydroxybenzyl)piperidin-3-yl]ethyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.567588
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9979577
• LogD (pH = 7.4): -0.7177201
• Log P: 1.3057193
• 摩尔折射率: 96.0379 cm^3
• 极化性: 37.67406 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 3
• Log P: 0.54
• LOG S: -1.5
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6