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

• ChemBase编号: 633320
• 分子式: C25H41N5O
• 平均质量: 427.62594
• 单一同位素质量: 427.33111096
• SMILES: N1(C2CCN(CC2)CCC)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H41N5O/c1-2-12-28-13-7-23(8-14-28)30-17-9-24(10-18-30)29-15-5-22(6-16-29)25(31)27-20-21-4-3-11-26-19-21/h3-4,11,19,22-24H,2,5-10,12-18,20H2,1H3,(H,27,31)
• InChIKey: QPIQEPNCLNOBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-propylpiperidin-4-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(1-propylpiperidin-4-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1''-propyl-N-(3-pyridinylmethyl)-1,4':1',4''-terpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.45184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.5466866
• LogD (pH = 7.4): -3.4561217
• Log P: 1.1197568
• 摩尔折射率: 127.7194 cm^3
• 极化性: 49.87131 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.1
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5