1-amino-N-(2-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}ethyl)cyclopropane-1-carboxamide

• ChemBase编号: 794820
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C1(C(=O)NCCC2CN(Cc3oc(c(c3)C)C)CCC2)(CC1)N
• Canonical SMILES: Cc1oc(cc1C)CN1CCCC(C1)CCNC(=O)C1(N)CC1
• InChI: InChI=1S/C18H29N3O2/c1-13-10-16(23-14(13)2)12-21-9-3-4-15(11-21)5-8-20-17(22)18(19)6-7-18/h10,15H,3-9,11-12,19H2,1-2H3,(H,20,22)
• InChIKey: YXPDNFZMBNPDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-(2-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}ethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-(2-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}ethyl)cyclopropane-1-carboxamide
• 别名: 1-amino-N-(2-{1-[(4,5-dimethyl-2-furyl)methyl]piperidin-3-yl}ethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.062684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.334959
• LogD (pH = 7.4): -1.0357513
• Log P: 1.3926476
• 摩尔折射率: 92.0378 cm^3
• 极化性: 35.620426 Å^3
• 极化表面积: 71.5 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: 2
• Log P: 0.79
• LOG S: -2.2
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6