1-(1-{6-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 618688
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)c2cnc(N3CCC(CC3)(CO)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: OCC1(C)CCN(CC1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C23H35N3O3/c1-17(2)13-20(28)19-5-4-10-26(15-19)22(29)18-6-7-21(24-14-18)25-11-8-23(3,16-27)9-12-25/h6-7,14,17,19,27H,4-5,8-13,15-16H2,1-3H3
• InChIKey: PNZNQHORYXZJNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(1-{6-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• 别名: 1-[1-({6-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 15.114174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8161616
• LogD (pH = 7.4): 2.9022706
• Log P: 2.9034956
• 摩尔折射率: 116.0109 cm^3
• 极化性: 43.948788 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.6
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6