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

• ChemBase编号: 739243
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(n(ccn1)C)CN1CC(CCNC(=O)C2(N)CCCC2)CCC1
• Canonical SMILES: O=C(C1(N)CCCC1)NCCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C18H31N5O/c1-22-12-10-20-16(22)14-23-11-4-5-15(13-23)6-9-21-17(24)18(19)7-2-3-8-18/h10,12,15H,2-9,11,13-14,19H2,1H3,(H,21,24)
• InChIKey: LNFKFKDUPMRHOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.61135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.143665
• LogD (pH = 7.4): -1.0990065
• Log P: 0.68692803
• 摩尔折射率: 95.8365 cm^3
• 极化性: 37.486664 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: 0.2
• LOG S: -3.11
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6