N-methyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl}oxane-4-carboxamide

• ChemBase编号: 342258
• 分子式: C29H38N2O3S
• 平均质量: 494.68862
• 单一同位素质量: 494.26031409
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)C3CCOCC3)C)Cc3ccccc3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1scc2c1CCCC2)Cc1ccccc1)C)C1CCOCC1
• InChI: InChI=1S/C29H38N2O3S/c1-30(28(32)23-13-17-34-18-14-23)26(19-21-7-3-2-4-8-21)22-11-15-31(16-12-22)29(33)27-25-10-6-5-9-24(25)20-35-27/h2-4,7-8,20,22-23,26H,5-6,9-19H2,1H3
• InChIKey: IKQCVZPUDLEDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl}oxane-4-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl}oxane-4-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-piperidinyl]ethyl}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): 4.844581
• LogD (pH = 7.4): 4.844582
• Log P: 4.844582
• 摩尔折射率: 141.6307 cm^3
• 极化性: 54.11869 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -5.3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6