1-acetyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 361930
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)C1CCN(CC1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H35N3O2/c1-19(27)25-15-11-22(12-16-25)23(28)26(14-10-20-7-4-3-5-8-20)18-21-9-6-13-24(2)17-21/h3-5,7-8,21-22H,6,9-18H2,1-2H3
• InChIKey: VAUBCYFCZHBHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1-acetyl-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4326713
• LogD (pH = 7.4): 0.23229489
• Log P: 1.6726819
• 摩尔折射率: 113.7947 cm^3
• 极化性: 44.122627 Å^3
• 极化表面积: 43.86 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: 1.44
• LOG S: -1.56
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6