1-{1-[2-(carbamoylamino)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 475640
• 分子式: C20H30N6O3
• 平均质量: 402.4906
• 单一同位素质量: 402.23793885
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CNC(=O)N)CC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H30N6O3/c21-20(29)24-13-18(27)25-9-5-17(6-10-25)26-8-2-4-16(14-26)19(28)23-12-15-3-1-7-22-11-15/h1,3,7,11,16-17H,2,4-6,8-10,12-14H2,(H,23,28)(H3,21,24,29)
• InChIKey: MMKIEFVXOGQNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(carbamoylamino)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[2-(carbamoylamino)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[N-(aminocarbonyl)glycyl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.819114
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.292653
• LogD (pH = 7.4): -3.943083
• Log P: -1.8424066
• 摩尔折射率: 108.5931 cm^3
• 极化性: 41.922607 Å^3
• 极化表面积: 120.66 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: 5
• 质子供体: 3
• Log P: -1.41
• LOG S: -0.94
• 极化表面积: 120.66 Å^2
• 可自由旋转的化学键: 6