[(1-cyclopentylpiperidin-4-yl)methyl][(2-ethoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 611669
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: N1(CCC(CN(Cc2c(OCC)cccc2)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: CCOc1ccccc1CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H37N3O/c1-2-30-26-12-6-3-9-24(26)21-28(20-23-8-7-15-27-18-23)19-22-13-16-29(17-14-22)25-10-4-5-11-25/h3,6-9,12,15,18,22,25H,2,4-5,10-11,13-14,16-17,19-21H2,1H3
• InChIKey: CTSDLWCUMOTJJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(2-ethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(2-ethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(2-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): -1.4509815
• LogD (pH = 7.4): 1.0517108
• Log P: 4.462689
• 摩尔折射率: 124.9505 cm^3
• 极化性: 48.962006 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: -3.2
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7