[(1-cyclohexylpiperidin-3-yl)methyl][(3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 696422
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: N1(CC(CN(Cc2cnccc2)Cc2cc(OC)ccc2)CCC1)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C26H37N3O/c1-30-26-13-5-8-22(16-26)18-28(19-23-9-6-14-27-17-23)20-24-10-7-15-29(21-24)25-11-3-2-4-12-25/h5-6,8-9,13-14,16-17,24-25H,2-4,7,10-12,15,18-21H2,1H3
• InChIKey: BUSGJHQEEWNPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-(3-methoxybenzyl)-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): -0.48817998
• LogD (pH = 7.4): 1.3659278
• Log P: 4.592006
• 摩尔折射率: 124.7041 cm^3
• 极化性: 48.961956 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.15
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7