[(1-cyclopentylpiperidin-4-yl)methyl]({[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 842101
• 分子式: C27H40N4O
• 平均质量: 436.6327
• 单一同位素质量: 436.32021192
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1cccc(c1)n1ccnc1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H40N4O/c1-22-6-4-9-25(18-22)31-16-13-28-27(31)21-29(20-26-10-5-17-32-26)19-23-11-14-30(15-12-23)24-7-2-3-8-24/h4,6,9,13,16,18,23-24,26H,2-3,5,7-8,10-12,14-15,17,19-21H2,1H3
• InChIKey: NXEZIXCCSAGFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[1-(3-methylphenyl)imidazol-2-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.86801946
• LogD (pH = 7.4): 1.4555072
• Log P: 4.5250926
• 摩尔折射率: 141.8543 cm^3
• 极化性: 52.082203 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.78
• LOG S: -3.65
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8