N-(1-cycloheptylpiperidin-3-yl)-1-methyl-4-phenylpiperidine-4-carboxamide

• ChemBase编号: 784192
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C(=O)(C1(CCN(CC1)C)c1ccccc1)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: CN1CCC(CC1)(C(=O)NC1CCCN(C1)C1CCCCCC1)c1ccccc1
• InChI: InChI=1S/C25H39N3O/c1-27-18-15-25(16-19-27,21-10-5-4-6-11-21)24(29)26-22-12-9-17-28(20-22)23-13-7-2-3-8-14-23/h4-6,10-11,22-23H,2-3,7-9,12-20H2,1H3,(H,26,29)
• InChIKey: CHUIUOLQNPLLGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-1-methyl-4-phenylpiperidine-4-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-1-methyl-4-phenylpiperidine-4-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-1-methyl-4-phenyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.877768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3269508
• LogD (pH = 7.4): 0.7303106
• Log P: 4.09788
• 摩尔折射率: 120.5304 cm^3
• 极化性: 47.420666 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -3.72
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4