methyl 4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 823475
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)OC)CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1
• Canonical SMILES: COC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H28N4O3/c1-26-19(25)22-10-6-17(7-11-22)23-9-3-5-16(14-23)18(24)21-13-15-4-2-8-20-12-15/h2,4,8,12,16-17H,3,5-7,9-11,13-14H2,1H3,(H,21,24)
• InChIKey: AXPOHNSGIUOVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: methyl 4-{3-[(pyridin-3-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxylate
• 别名: methyl 3-{[(pyridin-3-ylmethyl)amino]carbonyl}-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 15.253259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.20325
• LogD (pH = 7.4): -1.7701144
• Log P: 0.2157133
• 摩尔折射率: 98.7365 cm^3
• 极化性: 38.403725 Å^3
• 极化表面积: 74.77 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: 1
• Log P: -0.01
• LOG S: -1.83
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5