2-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenol

• ChemBase编号: 632708
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: N1(CC(CN(Cc2c(O)cccc2)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: Oc1ccccc1CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H35N3O/c29-25-13-5-4-10-23(25)20-27(17-21-8-6-14-26-16-21)18-22-9-7-15-28(19-22)24-11-2-1-3-12-24/h4-6,8,10,13-14,16,22,24,29H,1-3,7,9,11-12,15,17-20H2
• InChIKey: QGKBCLGNKHSZCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.733127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1174681
• LogD (pH = 7.4): 1.4576497
• Log P: 3.041706
• 摩尔折射率: 120.2218 cm^3
• 极化性: 47.04197 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: 3.98
• LOG S: -3.41
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7