1-amino-N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)cyclopentane-1-carboxamide

• ChemBase编号: 488228
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(cn(nc1)CC)CN1CC(CNC(=O)C2(N)CCCC2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)CNC(=O)C1(N)CCCC1
• InChI: InChI=1S/C18H31N5O/c1-2-23-14-16(11-21-23)13-22-9-5-6-15(12-22)10-20-17(24)18(19)7-3-4-8-18/h11,14-15H,2-10,12-13,19H2,1H3,(H,20,24)
• InChIKey: AMTUINHTWFNWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-amino-N-({1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)cyclopentane-1-carboxamide
• 别名: 1-amino-N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.393076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5054197
• LogD (pH = 7.4): -1.2663916
• Log P: 0.89021164
• 摩尔折射率: 107.6102 cm^3
• 极化性: 37.478943 Å^3
• 极化表面积: 76.18 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: -0.08
• LOG S: -2.87
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6