1-{2-[4-(3-cyanophenyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide

• ChemBase编号: 454500
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)CCC(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H26N4O2/c21-13-15-2-1-3-18(12-15)16-6-10-24(11-7-16)19(25)14-23-8-4-17(5-9-23)20(22)26/h1-3,12,16-17H,4-11,14H2,(H2,22,26)
• InChIKey: PGMHMEQQAJRDIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3-cyanophenyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[4-(3-cyanophenyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• 别名: 1-{2-[4-(3-cyanophenyl)-1-piperidinyl]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.174114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5020726
• LogD (pH = 7.4): 0.20984492
• Log P: 0.7020157
• 摩尔折射率: 100.3996 cm^3
• 极化性: 38.585068 Å^3
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.9
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 4