4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-2,6-dimethylphenol

• ChemBase编号: 412256
• 分子式: C27H39N3O
• 平均质量: 421.61806
• 单一同位素质量: 421.30931288
• SMILES: N1(CC(CN(Cc2cc(c(c(c2)C)O)C)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: Oc1c(C)cc(cc1C)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C27H39N3O/c1-21-14-25(15-22(2)27(21)31)19-29(17-23-8-6-12-28-16-23)18-24-9-7-13-30(20-24)26-10-4-3-5-11-26/h6,8,12,14-16,24,26,31H,3-5,7,9-11,13,17-20H2,1-2H3
• InChIKey: ZOYARJMEJSWOLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-2,6-dimethylphenol
• IUPAC传统名: 4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-2,6-dimethylphenol
• 别名: 4-{[[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.061521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19719006
• LogD (pH = 7.4): 2.1769643
• Log P: 4.537195
• 摩尔折射率: 130.3042 cm^3
• 极化性: 50.576126 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -4.48
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7