N-methyl-N-[2-(2-methylphenyl)-1-[1-(naphthalene-2-carbonyl)piperidin-4-yl]ethyl]cyclobutanecarboxamide

• ChemBase编号: 557224
• 分子式: C31H36N2O2
• 平均质量: 468.62974
• 单一同位素质量: 468.2776784
• SMILES: N(C(=O)C1CCC1)(C(Cc1c(C)cccc1)C1CCN(C(=O)c2cc3c(cc2)cccc3)CC1)C
• Canonical SMILES: CN(C(=O)C1CCC1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)cccc2)Cc1ccccc1C
• InChI: InChI=1S/C31H36N2O2/c1-22-8-3-4-10-26(22)21-29(32(2)30(34)25-12-7-13-25)24-16-18-33(19-17-24)31(35)28-15-14-23-9-5-6-11-27(23)20-28/h3-6,8-11,14-15,20,24-25,29H,7,12-13,16-19,21H2,1-2H3
• InChIKey: WZALOEGZKRJLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylphenyl)-1-[1-(naphthalene-2-carbonyl)piperidin-4-yl]ethyl]cyclobutanecarboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylphenyl)-1-[1-(naphthalene-2-carbonyl)piperidin-4-yl]ethyl]cyclobutanecarboxamide
• 别名: N-methyl-N-{2-(2-methylphenyl)-1-[1-(2-naphthoyl)-4-piperidinyl]ethyl}cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.785703
• LogD (pH = 7.4): 5.7857037
• Log P: 5.7857037
• 摩尔折射率: 141.9995 cm^3
• 极化性: 55.77367 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.7
• LOG S: -6.6
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6