1-amino-N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)cyclopentane-1-carboxamide

• ChemBase编号: 327463
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)C2(N)CCCC2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CNC(=O)C1(N)CCCC1
• InChI: InChI=1S/C18H31N5O/c1-2-23-11-9-20-16(23)14-22-10-5-6-15(13-22)12-21-17(24)18(19)7-3-4-8-18/h9,11,15H,2-8,10,12-14,19H2,1H3,(H,21,24)
• InChIKey: DZYPZTDUFVHJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-amino-N-({1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}methyl)cyclopentane-1-carboxamide
• 别名: 1-amino-N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.597485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.851572
• LogD (pH = 7.4): -0.9582802
• Log P: 0.64072406
• 摩尔折射率: 95.8853 cm^3
• 极化性: 37.486443 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: 0.33
• LOG S: -3.22
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6