[(1-cyclopentylpiperidin-4-yl)methyl]({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 836300
• 分子式: C28H40N4O
• 平均质量: 448.6434
• 单一同位素质量: 448.32021192
• SMILES: c1(ncc(CN(CC2OCCC2)CC2CCN(CC2)C2CCCC2)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C28H40N4O/c1-22-7-2-5-11-27(22)28-29-17-24(18-30-28)20-31(21-26-10-6-16-33-26)19-23-12-14-32(15-13-23)25-8-3-4-9-25/h2,5,7,11,17-18,23,25-26H,3-4,6,8-10,12-16,19-21H2,1H3
• InChIKey: FQSYAOGNKJLHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3728694
• LogD (pH = 7.4): 1.2667083
• Log P: 4.885278
• 摩尔折射率: 146.6543 cm^3
• 极化性: 53.484932 Å^3
• 极化表面积: 41.49 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: 4.39
• LOG S: -3.69
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8