N-({3-[(1-cyclobutanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)-N,1-dimethylpiperidin-4-amine

• ChemBase编号: 545426
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(C(=O)C2CCC2)CC(COc2cc(CN(C3CCN(CC3)C)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OCC1CCCN(C1)C(=O)C1CCC1)C
• InChI: InChI=1S/C25H39N3O2/c1-26-14-11-23(12-15-26)27(2)17-20-6-3-10-24(16-20)30-19-21-7-5-13-28(18-21)25(29)22-8-4-9-22/h3,6,10,16,21-23H,4-5,7-9,11-15,17-19H2,1-2H3
• InChIKey: NLFFEDKZIDTECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(1-cyclobutanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)-N,1-dimethylpiperidin-4-amine
• IUPAC传统名: N-({3-[(1-cyclobutanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)-N,1-dimethylpiperidin-4-amine
• 别名: N-(3-{[1-(cyclobutylcarbonyl)-3-piperidinyl]methoxy}benzyl)-N,1-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2403603
• LogD (pH = 7.4): 0.25825238
• Log P: 2.7640002
• 摩尔折射率: 122.9567 cm^3
• 极化性: 48.07555 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.32
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7