2-chloro-4-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenol

• ChemBase编号: 474724
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: N(Cc1cc(c(cc1)O)Cl)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(c(c1)Cl)O)Cc1ccncc1
• InChI: InChI=1S/C22H30ClN3O2/c1-28-13-12-25-10-6-19(7-11-25)16-26(15-18-4-8-24-9-5-18)17-20-2-3-22(27)21(23)14-20/h2-5,8-9,14,19,27H,6-7,10-13,15-17H2,1H3
• InChIKey: UAKMNSBLOGPROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenol
• IUPAC传统名: 2-chloro-4-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenol
• 别名: 2-chloro-4-{[{[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.5264297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9878602
• LogD (pH = 7.4): 0.16722031
• Log P: 1.6982999
• 摩尔折射率: 115.1547 cm^3
• 极化性: 44.776497 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.24
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8