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

• ChemBase编号: 768602
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: N1(C2CCN(CC2)C(CCC(=O)OC)C)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: COC(=O)CCC(N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C23H36N4O3/c1-18(5-6-22(28)30-2)26-14-9-21(10-15-26)27-12-7-20(8-13-27)23(29)25-17-19-4-3-11-24-16-19/h3-4,11,16,18,20-21H,5-10,12-15,17H2,1-2H3,(H,25,29)
• InChIKey: AMBPJIRUHGUWLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.299091
• LogD (pH = 7.4): -1.7853945
• Log P: 0.7797467
• 摩尔折射率: 117.7226 cm^3
• 极化性: 46.144913 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.5
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8