N-ethyl-N-{1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-2-phenylethyl}oxane-4-carboxamide

• ChemBase编号: 404154
• 分子式: C32H40N2O2
• 平均质量: 484.6722
• 单一同位素质量: 484.30897853
• SMILES: N(C(=O)C1CCOCC1)(C(C1CCN(Cc2cc3c(cc2)cccc3)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)C1CCOCC1)C(C1CCN(CC1)Cc1ccc2c(c1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C32H40N2O2/c1-2-34(32(35)29-16-20-36-21-17-29)31(23-25-8-4-3-5-9-25)28-14-18-33(19-15-28)24-26-12-13-27-10-6-7-11-30(27)22-26/h3-13,22,28-29,31H,2,14-21,23-24H2,1H3
• InChIKey: JNXGPWNDTTWOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-2-phenylethyl}oxane-4-carboxamide
• IUPAC传统名: N-ethyl-N-{1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-2-phenylethyl}oxane-4-carboxamide
• 别名: N-ethyl-N-{1-[1-(2-naphthylmethyl)-4-piperidinyl]-2-phenylethyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2417881
• LogD (pH = 7.4): 3.808951
• Log P: 5.4691358
• 摩尔折射率: 148.1283 cm^3
• 极化性: 58.954697 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.87
• LOG S: -4.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7