5-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-2-methylphenol

• ChemBase编号: 504929
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)c1ccc(c(c1)O)C)C)C
• InChI: InChI=1S/C18H29N3O2/c1-14-7-8-15(12-17(14)22)18(23)21-9-5-6-16(13-21)20(4)11-10-19(2)3/h7-8,12,16,22H,5-6,9-11,13H2,1-4H3
• InChIKey: WZBJTXILLNHMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-2-methylphenol
• IUPAC传统名: 5-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-2-methylphenol
• 别名: 5-({3-[[2-(dimethylamino)ethyl](methyl)amino]-1-piperidinyl}carbonyl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.558501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5459083
• LogD (pH = 7.4): 0.08992938
• Log P: 1.3102541
• 摩尔折射率: 95.2013 cm^3
• 极化性: 36.268448 Å^3
• 极化表面积: 47.02 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: 1.0
• LOG S: -1.8
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5