[(1-cyclopentylpiperidin-4-yl)methyl][(4-ethoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 536670
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: N1(CCC(CN(Cc2cnccc2)Cc2ccc(cc2)OCC)CC1)C1CCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H37N3O/c1-2-30-26-11-9-22(10-12-26)19-28(21-24-6-5-15-27-18-24)20-23-13-16-29(17-14-23)25-7-3-4-8-25/h5-6,9-12,15,18,23,25H,2-4,7-8,13-14,16-17,19-21H2,1H3
• InChIKey: AVVLMQBMPJWXEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-ethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-ethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(4-ethoxybenzyl)-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): -1.9105427
• LogD (pH = 7.4): 0.56948817
• Log P: 4.462689
• 摩尔折射率: 124.9505 cm^3
• 极化性: 48.961754 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.54
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7