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

• ChemBase编号: 413482
• 分子式: C25H36N4
• 平均质量: 392.58014
• 单一同位素质量: 392.29399717
• SMILES: N1(C2CCN(CC2)Cc2ncccc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C25H36N4/c1-20(2)21-8-10-22(11-9-21)27-24-7-5-15-29(19-24)25-12-16-28(17-13-25)18-23-6-3-4-14-26-23/h3-4,6,8-11,14,20,24-25,27H,5,7,12-13,15-19H2,1-2H3
• InChIKey: DMSYFKSAHZNHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(propan-2-yl)phenyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-amine
• IUPAC传统名: N-(4-isopropylphenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-amine
• 别名: N-(4-isopropylphenyl)-1'-(2-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): -0.14330639
• LogD (pH = 7.4): 1.4257203
• Log P: 3.7903209
• 摩尔折射率: 123.0575 cm^3
• 极化性: 47.51919 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: -4.64
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5