[(1-cyclopentylpiperidin-4-yl)methyl][1-(2-methyl-1H-imidazol-1-yl)propan-2-yl]amine

• ChemBase编号: 548588
• 分子式: C18H32N4
• 平均质量: 304.47348
• 单一同位素质量: 304.26269704
• SMILES: n1(c(ncc1)C)CC(NCC1CCN(CC1)C1CCCC1)C
• Canonical SMILES: CC(Cn1ccnc1C)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H32N4/c1-15(14-22-12-9-19-16(22)2)20-13-17-7-10-21(11-8-17)18-5-3-4-6-18/h9,12,15,17-18,20H,3-8,10-11,13-14H2,1-2H3
• InChIKey: VHUYFVQZZGNYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][1-(2-methyl-1H-imidazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][1-(2-methylimidazol-1-yl)propan-2-yl]amine
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-(2-methyl-1H-imidazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.522
• LogD (pH = 7.4): -3.2952735
• Log P: 2.0957968
• 摩尔折射率: 92.1757 cm^3
• 极化性: 36.218 Å^3
• 极化表面积: 33.09 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.11
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6