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

• ChemBase编号: 330021
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: N1(CC(CN(Cc2cnccc2)Cc2cc(OCCO)ccc2)CCC1)C1CCCCC1
• Canonical SMILES: OCCOc1cccc(c1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C27H39N3O2/c31-15-16-32-27-12-4-7-23(17-27)19-29(20-24-8-5-13-28-18-24)21-25-9-6-14-30(22-25)26-10-2-1-3-11-26/h4-5,7-8,12-13,17-18,25-26,31H,1-3,6,9-11,14-16,19-22H2
• InChIKey: GAURDHUVBCTIRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1745459
• LogD (pH = 7.4): 0.677231
• Log P: 3.901904
• 摩尔折射率: 130.9964 cm^3
• 极化性: 51.397255 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -3.5
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 10