4-{1-[6-(4,4-dimethylpiperidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine

• ChemBase编号: 441613
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CCC(CC2)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCC(CC1)(C)C)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C22H34N4O2/c1-22(2)7-11-25(12-8-22)20-4-3-18(17-23-20)21(27)26-9-5-19(6-10-26)24-13-15-28-16-14-24/h3-4,17,19H,5-16H2,1-2H3
• InChIKey: PZNYPDYGPVNIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(4,4-dimethylpiperidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[6-(4,4-dimethylpiperidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• 别名: 4-(1-{[6-(4,4-dimethylpiperidin-1-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.027723186
• LogD (pH = 7.4): 1.698932
• Log P: 2.0018053
• 摩尔折射率: 113.2063 cm^3
• 极化性: 42.899994 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.63
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3