N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-ethyloxane-4-carboxamide

• ChemBase编号: 315927
• 分子式: C30H42N2O3
• 平均质量: 478.66608
• 单一同位素质量: 478.31954321
• SMILES: N(C(=O)C1CCOCC1)(C(C1CCN(Cc2c(OCC)cccc2)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)C(N(C(=O)C1CCOCC1)CC)Cc1ccccc1
• InChI: InChI=1S/C30H42N2O3/c1-3-32(30(33)26-16-20-34-21-17-26)28(22-24-10-6-5-7-11-24)25-14-18-31(19-15-25)23-27-12-8-9-13-29(27)35-4-2/h5-13,25-26,28H,3-4,14-23H2,1-2H3
• InChIKey: LRCCMMIXRMTCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-ethyloxane-4-carboxamide
• IUPAC传统名: N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-ethyloxane-4-carboxamide
• 别名: N-{1-[1-(2-ethoxybenzyl)-4-piperidinyl]-2-phenylethyl}-N-ethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9249403
• LogD (pH = 7.4): 3.6939833
• Log P: 4.678796
• 摩尔折射率: 142.8899 cm^3
• 极化性: 55.730995 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -3.56
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7