[(1-cyclopentylpiperidin-4-yl)methyl]({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 534125
• 分子式: C27H37N3O
• 平均质量: 419.60218
• 单一同位素质量: 419.29366282
• SMILES: N1(CCC(CN(Cc2c(OCC=C)cccc2)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H37N3O/c1-2-18-31-27-12-6-3-9-25(27)22-29(21-24-8-7-15-28-19-24)20-23-13-16-30(17-14-23)26-10-4-5-11-26/h2-3,6-9,12,15,19,23,26H,1,4-5,10-11,13-14,16-18,20-22H2
• InChIKey: ZRSDNQVOSBXPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 1-[2-(allyloxy)phenyl]-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0730721
• LogD (pH = 7.4): 1.4291825
• Log P: 4.8371305
• 摩尔折射率: 129.3646 cm^3
• 极化性: 50.573116 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.28
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 10