4-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidine-1-carbonyl)-2-methoxyphenol

• ChemBase编号: 598066
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)c2cc(c(cc2)O)OC)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CCCC(C1)N(CCCN(C)C)C
• InChI: InChI=1S/C19H31N3O3/c1-20(2)10-6-11-21(3)16-7-5-12-22(14-16)19(24)15-8-9-17(23)18(13-15)25-4/h8-9,13,16,23H,5-7,10-12,14H2,1-4H3
• InChIKey: ZRZNSZRQIKQFAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidine-1-carbonyl)-2-methoxyphenol
• IUPAC传统名: 4-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidine-1-carbonyl)-2-methoxyphenol
• 别名: 4-({3-[[3-(dimethylamino)propyl](methyl)amino]-1-piperidinyl}carbonyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.9096775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.964741
• LogD (pH = 7.4): -1.2535263
• Log P: 0.2489239
• 摩尔折射率: 101.4887 cm^3
• 极化性: 38.863987 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.61
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7