2-chloro-6-methoxy-4-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)methyl]phenol

• ChemBase编号: 493972
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: c1(c(cc(cc1OC)CN1CC(N(CCc2ncccc2)C)CCC1)Cl)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)N(CCc2ccccn2)C)cc(c1O)Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-24(11-8-17-6-3-4-9-23-17)18-7-5-10-25(15-18)14-16-12-19(22)21(26)20(13-16)27-2/h3-4,6,9,12-13,18,26H,5,7-8,10-11,14-15H2,1-2H3
• InChIKey: OATXELAZARCBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)methyl]phenol
• 别名: 2-chloro-6-methoxy-4-[(3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.399112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0883349
• LogD (pH = 7.4): 1.6395102
• Log P: 2.4298546
• 摩尔折射率: 109.7128 cm^3
• 极化性: 42.850502 Å^3

Provided by Chembridge

• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -2.92