1-[(2-methoxyphenyl)methyl]-6-oxo-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 850950
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(CN3CCCC3)cc2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C26H33N3O3/c1-32-24-7-3-2-6-22(24)18-29-19-23(12-13-25(29)30)26(31)27-16-20-8-10-21(11-9-20)17-28-14-4-5-15-28/h2-3,6-11,23H,4-5,12-19H2,1H3,(H,27,31)
• InChIKey: TZGRAUUWTIWVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-6-oxo-N-[4-(1-pyrrolidinylmethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.521747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8273123
• LogD (pH = 7.4): 0.5505471
• Log P: 2.52249
• 摩尔折射率: 126.3325 cm^3
• 极化性: 48.857094 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7