1-[1-(2-aminoacetyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 741766
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CN)CC1
• Canonical SMILES: NCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H29N5O2/c20-12-18(25)23-10-6-17(7-11-23)24-9-3-4-15(14-24)19(26)22-13-16-5-1-2-8-21-16/h1-2,5,8,15,17H,3-4,6-7,9-14,20H2,(H,22,26)
• InChIKey: NDIWOEKCFBVAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-aminoacetyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-aminoacetyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(aminoacetyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.126881
• LogD (pH = 7.4): -4.128081
• Log P: -1.2462357
• 摩尔折射率: 99.9504 cm^3
• 极化性: 39.22579 Å^3
• 极化表面积: 91.56 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: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -1.1
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5