1-(1-{6-[(3-hydroxypropyl)(methyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 527277
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)c2cnc(N(CCCO)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: OCCCN(c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-15(2)12-18(25)17-6-4-10-23(14-17)20(26)16-7-8-19(21-13-16)22(3)9-5-11-24/h7-8,13,15,17,24H,4-6,9-12,14H2,1-3H3
• InChIKey: UVGWZIAQNFCTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-[(3-hydroxypropyl)(methyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(1-{6-[(3-hydroxypropyl)(methyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• 别名: 1-[1-({6-[(3-hydroxypropyl)(methyl)amino]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 15.932559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0230696
• LogD (pH = 7.4): 2.1153684
• Log P: 2.116692
• 摩尔折射率: 104.2282 cm^3
• 极化性: 39.157078 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.89
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 8