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

• ChemBase编号: 782750
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CCN)CC1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H31N5O2/c21-9-6-19(26)24-12-7-18(8-13-24)25-11-3-4-16(15-25)20(27)23-14-17-5-1-2-10-22-17/h1-2,5,10,16,18H,3-4,6-9,11-15,21H2,(H,23,27)
• InChIKey: VCIGYETUELKGCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.3359942
• LogD (pH = 7.4): -4.7985396
• Log P: -1.009223
• 摩尔折射率: 104.6498 cm^3
• 极化性: 41.06552 Å^3
• 极化表面积: 91.56 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: 2
• Log P: -0.68
• LOG S: -1.35
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6