N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 322854
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(Cc2c(OCC=C)cccc2)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C25H39N3O2/c1-4-18-30-24-10-6-5-9-22(24)20-28-15-7-8-21(19-28)11-12-25(29)27(3)23-13-16-26(2)17-14-23/h4-6,9-10,21,23H,1,7-8,11-20H2,2-3H3
• InChIKey: HERWYPDHMSMIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: 3-{1-[2-(allyloxy)benzyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8967335
• LogD (pH = 7.4): 0.5857953
• Log P: 2.9396713
• 摩尔折射率: 124.7743 cm^3
• 极化性: 48.571262 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.4
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9