N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1-methylpiperidin-4-amine

• ChemBase编号: 639702
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: C1(CC1)(Cn1cncc1)CNC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C14H24N4/c1-17-7-2-13(3-8-17)16-10-14(4-5-14)11-18-9-6-15-12-18/h6,9,12-13,16H,2-5,7-8,10-11H2,1H3
• InChIKey: YQAMDCZZIHKOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1-methylpiperidin-4-amine
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-1-methylpiperidin-4-amine
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.417762
• LogD (pH = 7.4): -3.0359247
• Log P: 0.30876356
• 摩尔折射率: 73.9075 cm^3
• 极化性: 28.918903 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.28
• LOG S: -0.24
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5