1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)-2-phenylethan-1-ol

• ChemBase编号: 681514
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n1c(N(C)C)ccc(CN2CCC(C(Cc3ccccc3)O)CC2)c1
• Canonical SMILES: OC(C1CCN(CC1)Cc1ccc(nc1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O/c1-23(2)21-9-8-18(15-22-21)16-24-12-10-19(11-13-24)20(25)14-17-6-4-3-5-7-17/h3-9,15,19-20,25H,10-14,16H2,1-2H3
• InChIKey: YAAQOFCDTLSQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)-2-phenylethanol
• 别名: 1-(1-{[6-(dimethylamino)-3-pyridinyl]methyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51777804
• LogD (pH = 7.4): 2.3077526
• Log P: 3.2510333
• 摩尔折射率: 104.766 cm^3
• 极化性: 39.93693 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.95
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6