N-[4-(propan-2-yl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine

• ChemBase编号: 335914
• 分子式: C25H36N4
• 平均质量: 392.58014
• 单一同位素质量: 392.29399717
• SMILES: N1(C2CCN(Cc3cnccc3)CC2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C25H36N4/c1-20(2)22-7-9-23(10-8-22)27-24-6-4-14-29(19-24)25-11-15-28(16-12-25)18-21-5-3-13-26-17-21/h3,5,7-10,13,17,20,24-25,27H,4,6,11-12,14-16,18-19H2,1-2H3
• InChIKey: OUQXSYCHIBGTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(propan-2-yl)phenyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine
• IUPAC传统名: N-(4-isopropylphenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine
• 别名: N-(4-isopropylphenyl)-1'-(3-pyridinylmethyl)-1,4'-bipiperidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8393738
• LogD (pH = 7.4): 1.2581867
• Log P: 3.708849
• 摩尔折射率: 123.5797 cm^3
• 极化性: 47.518322 Å^3
• 极化表面积: 31.4 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.38
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5