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

• ChemBase编号: 748875
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: C(=O)(C1CN(C2CCN(C/C(=C/c3ccccc3)/C)CC2)CCC1)NC1CC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C24H35N3O/c1-19(16-20-6-3-2-4-7-20)17-26-14-11-23(12-15-26)27-13-5-8-21(18-27)24(28)25-22-9-10-22/h2-4,6-7,16,21-23H,5,8-15,17-18H2,1H3,(H,25,28)/b19-16+
• InChIKey: UPMAOAQHLNSNCK-KNTRCKAVSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(2E)-2-methyl-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): -2.110372
• LogD (pH = 7.4): 0.10777181
• Log P: 2.9060419
• 摩尔折射率: 116.8104 cm^3
• 极化性: 45.41651 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: 3.2
• LOG S: -3.59
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6