[(1-cyclohexylpiperidin-3-yl)methyl][(4-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 632881
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: N1(CC(CN(Cc2cnccc2)Cc2ccc(cc2)OC)CCC1)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C26H37N3O/c1-30-26-13-11-22(12-14-26)18-28(19-23-7-5-15-27-17-23)20-24-8-6-16-29(21-24)25-9-3-2-4-10-25/h5,7,11-15,17,24-25H,2-4,6,8-10,16,18-21H2,1H3
• InChIKey: UUMAUVSIEXCNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(4-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(4-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-(4-methoxybenzyl)-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57612485
• LogD (pH = 7.4): 1.3197768
• Log P: 4.592006
• 摩尔折射率: 124.7041 cm^3
• 极化性: 48.96192 Å^3
• 极化表面积: 28.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.17
• 极化表面积: 28.6 Å^2