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

• ChemBase编号: 500679
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: c1(c2c(ccc1OC)cccc2)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: COc1ccc2c(c1CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C)cccc2
• InChI: InChI=1S/C27H39N3O2/c1-28-17-14-23(15-18-28)29(2)27(31)13-10-21-7-6-16-30(19-21)20-25-24-9-5-4-8-22(24)11-12-26(25)32-3/h4-5,8-9,11-12,21,23H,6-7,10,13-20H2,1-3H3
• InChIKey: KQTQALWTGYNXFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[(2-methoxy-1-naphthyl)methyl]-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): -2.9824011
• LogD (pH = 7.4): 0.28828928
• Log P: 3.1978981
• 摩尔折射率: 132.0618 cm^3
• 极化性: 52.67002 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: 3.17
• LOG S: -2.74
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6