N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2,2-trimethyloxane-4-carboxamide

• ChemBase编号: 589392
• 分子式: C24H38N2O3
• 平均质量: 402.57012
• 单一同位素质量: 402.28824309
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)C1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C24H38N2O3/c1-24(2)17-21(12-16-29-24)23(27)25(3)18-20-10-14-26(15-11-20)13-9-19-5-7-22(28-4)8-6-19/h5-8,20-21H,9-18H2,1-4H3
• InChIKey: GMVKFZRLCQIKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2,2-trimethyloxane-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2,2-trimethyloxane-4-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N,2,2-trimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 极化性: 46.0452 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35580063
• LogD (pH = 7.4): 1.2042973
• Log P: 2.8780913
• 摩尔折射率: 118.1669 cm^3

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.46