N,1-dimethyl-N-[(4-{[1-(pyridine-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidin-4-amine

• ChemBase编号: 345917
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN(C2CCN(CC2)C)C)cc1)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C25H34N4O2/c1-27-15-10-21(11-16-27)28(2)19-20-6-8-22(9-7-20)31-23-12-17-29(18-13-23)25(30)24-5-3-4-14-26-24/h3-9,14,21,23H,10-13,15-19H2,1-2H3
• InChIKey: SEARFOJEMLYERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(4-{[1-(pyridine-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[(4-{[1-(pyridine-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidin-4-amine
• 别名: N,1-dimethyl-N-(4-{[1-(2-pyridinylcarbonyl)-4-piperidinyl]oxy}benzyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9929705
• LogD (pH = 7.4): -0.531851
• Log P: 2.0598302
• 摩尔折射率: 124.3789 cm^3
• 极化性: 48.075653 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.64
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6