4-(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)butan-2-ol

• ChemBase编号: 425268
• 分子式: C26H39N3O2
• 平均质量: 425.60676
• 单一同位素质量: 425.3042275
• SMILES: N(C(C1CCN(CCC(O)C)CC1)Cc1ccccc1)(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)CCC(O)C)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C26H39N3O2/c1-22(30)10-14-28-15-11-25(12-16-28)26(19-23-7-4-3-5-8-23)29(17-18-31-2)21-24-9-6-13-27-20-24/h3-9,13,20,22,25-26,30H,10-12,14-19,21H2,1-2H3
• InChIKey: JHKUGBWXJHEUQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)butan-2-ol
• IUPAC传统名: 4-(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)butan-2-ol
• 别名: 4-(4-{1-[(2-methoxyethyl)(3-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.622946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5853956
• LogD (pH = 7.4): -0.87109226
• Log P: 2.9967356
• 摩尔折射率: 128.3707 cm^3
• 极化性: 50.229183 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.53
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 11