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

• ChemBase编号: 405005
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: c1(oc(cc1)C)c1cc(CN2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1cccc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C27H39N3O2/c1-21-9-11-26(32-21)24-8-4-6-23(18-24)20-30-15-5-7-22(19-30)10-12-27(31)29(3)25-13-16-28(2)17-14-25/h4,6,8-9,11,18,22,25H,5,7,10,12-17,19-20H2,1-3H3
• InChIKey: ZTPGGXOQWWSIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-methyl-3-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)-N-(1-methylpiperidin-4-yl)propanamide
• 别名: N-methyl-3-{1-[3-(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): -2.8220537
• LogD (pH = 7.4): 0.5351718
• Log P: 3.2731261
• 摩尔折射率: 131.8252 cm^3
• 极化性: 52.2161 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: 4.02
• LOG S: -3.95
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7