N-methyl-3-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 318747
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: c1(oc(cc1)C)c1c(CN2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)cccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccccc1c1ccc(o1)C)C
• InChI: InChI=1S/C27H39N3O2/c1-21-10-12-26(32-21)25-9-5-4-8-23(25)20-30-16-6-7-22(19-30)11-13-27(31)29(3)24-14-17-28(2)18-15-24/h4-5,8-10,12,22,24H,6-7,11,13-20H2,1-3H3
• InChIKey: NDUMTRCQFDTDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-methyl-3-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)-N-(1-methylpiperidin-4-yl)propanamide
• 别名: N-methyl-3-{1-[2-(5-methyl-2-furyl)benzyl]-3-piperidinyl}-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.906972
• LogD (pH = 7.4): 0.363972
• Log P: 3.2731261
• 摩尔折射率: 131.8252 cm^3
• 极化性: 52.217033 Å^3
• 极化表面积: 39.93 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: 3.72
• LOG S: -3.33
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7