1-{1-[(2-cyanophenyl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 513691
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(C1CN(C2CCN(Cc3c(C#N)cccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C22H30N4O/c23-14-17-4-1-2-5-18(17)15-25-12-9-21(10-13-25)26-11-3-6-19(16-26)22(27)24-20-7-8-20/h1-2,4-5,19-21H,3,6-13,15-16H2,(H,24,27)
• InChIKey: QZTGEGAWRNRQBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-cyanophenyl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(2-cyanophenyl)methyl]piperidin-4-yl}-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(2-cyanobenzyl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.838148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1037328
• LogD (pH = 7.4): -0.6717763
• Log P: 1.908861
• 摩尔折射率: 107.9314 cm^3
• 极化性: 41.85884 Å^3
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.35
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 5