N,1-dimethyl-N-[(3-{[1-(pyridine-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidin-4-amine

• ChemBase编号: 365288
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: N1(C(=O)c2ncccc2)CC(COc2cc(CN(C3CCN(CC3)C)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C26H36N4O2/c1-28-15-11-23(12-16-28)29(2)18-21-7-5-9-24(17-21)32-20-22-8-6-14-30(19-22)26(31)25-10-3-4-13-27-25/h3-5,7,9-10,13,17,22-23H,6,8,11-12,14-16,18-20H2,1-2H3
• InChIKey: APGGZZQGPUPJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(3-{[1-(pyridine-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[(3-{[1-(pyridine-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidin-4-amine
• 别名: N,1-dimethyl-N-(3-{[1-(2-pyridinylcarbonyl)-3-piperidinyl]methoxy}benzyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4423878
• LogD (pH = 7.4): 0.056239657
• Log P: 2.5619876
• 摩尔折射率: 129.0981 cm^3
• 极化性: 49.919384 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 1.96
• LOG S: -2.72
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7