N-cyclooctyl-1-(2-methoxyethyl)-4-oxo-5-(4-phenylpiperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 761072
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: COCCn1cc(C(=O)N2CCC(CC2)c2ccccc2)c(=O)c(c1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C29H39N3O4/c1-36-19-18-31-20-25(28(34)30-24-12-8-3-2-4-9-13-24)27(33)26(21-31)29(35)32-16-14-23(15-17-32)22-10-6-5-7-11-22/h5-7,10-11,20-21,23-24H,2-4,8-9,12-19H2,1H3,(H,30,34)
• InChIKey: HHLYEVHWAFEJKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-1-(2-methoxyethyl)-4-oxo-5-(4-phenylpiperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-1-(2-methoxyethyl)-4-oxo-5-(4-phenylpiperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-cyclooctyl-1-(2-methoxyethyl)-4-oxo-5-[(4-phenyl-1-piperidinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.279863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8010492
• LogD (pH = 7.4): 3.8010502
• Log P: 3.8010502
• 摩尔折射率: 141.4395 cm^3
• 极化性: 54.334408 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -6.84
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6