3-{4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 666330
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C19H25N5O2/c20-12-15-3-1-4-16(11-15)13-22-7-9-23(10-8-22)18(25)17-5-2-6-24(14-17)19(21)26/h1,3-4,11,17H,2,5-10,13-14H2,(H2,21,26)
• InChIKey: VHCCLQDZAWOVBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide
• 别名: 3-{[4-(3-cyanobenzyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.820165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52853364
• LogD (pH = 7.4): 0.34331068
• Log P: 0.38063478
• 摩尔折射率: 99.1638 cm^3
• 极化性: 37.8872 Å^3
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.85
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 3