3-chloro-4-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}phenol

• ChemBase编号: 674442
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: N(Cc1c(cc(cc1)O)Cl)(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccc(cc1Cl)O)Cc1cccnc1
• InChI: InChI=1S/C19H24ClN3O/c1-22-9-6-17(7-10-22)23(13-15-3-2-8-21-12-15)14-16-4-5-18(24)11-19(16)20/h2-5,8,11-12,17,24H,6-7,9-10,13-14H2,1H3
• InChIKey: YWRJDIDSORILOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 3-chloro-4-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}phenol
• 别名: 3-chloro-4-{[(1-methyl-4-piperidinyl)(3-pyridinylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.569584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0608504
• LogD (pH = 7.4): 1.0606184
• Log P: 1.9923682
• 摩尔折射率: 99.2932 cm^3
• 极化性: 38.547836 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -1.51
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5