N-cyclopropyl-1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 523093
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: C(=O)(C1CN(C2CCN(CC2)C/C=C/c2ccccc2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C/C=C/c1ccccc1)NC1CC1
• InChI: InChI=1S/C23H33N3O/c27-23(24-21-10-11-21)20-9-5-15-26(18-20)22-12-16-25(17-13-22)14-4-8-19-6-2-1-3-7-19/h1-4,6-8,20-22H,5,9-18H2,(H,24,27)/b8-4+
• InChIKey: AXOXWTROZCJNMV-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(2E)-3-phenyl-2-propen-1-yl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.910447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0733788
• LogD (pH = 7.4): -0.05199151
• Log P: 2.6626804
• 摩尔折射率: 112.5284 cm^3
• 极化性: 43.571186 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.5
• LOG S: -3.41
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6