1-amino-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 640232
• 分子式: C12H23N3O2
• 平均质量: 241.32992
• 单一同位素质量: 241.17902699
• SMILES: C1(C(=O)NCCN2C(CO)CCCC2)(CC1)N
• Canonical SMILES: OCC1CCCCN1CCNC(=O)C1(N)CC1
• InChI: InChI=1S/C12H23N3O2/c13-12(4-5-12)11(17)14-6-8-15-7-2-1-3-10(15)9-16/h10,16H,1-9,13H2,(H,14,17)
• InChIKey: CMNLAADJWNTFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}cyclopropane-1-carboxamide
• 别名: 1-amino-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}cyclopropanecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -1.35
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: -1.08

JChem

• 摩尔折射率: 66.0969 cm^3
• 极化性: 26.264048 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.001639
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.5742583
• LogD (pH = 7.4): -2.2480865
• Log P: -0.7983547