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

• ChemBase编号: 687377
• 分子式: C21H35N3
• 平均质量: 329.5227
• 单一同位素质量: 329.28309814
• SMILES: N1(C2CCN(CC2)CC)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CCN1CCC(CC1)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H35N3/c1-4-23-14-11-21(12-15-23)24-13-5-6-20(16-24)22-19-9-7-18(8-10-19)17(2)3/h7-10,17,20-22H,4-6,11-16H2,1-3H3
• InChIKey: ZCAUEWMCBJHBIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.727353
• LogD (pH = 7.4): 0.7894414
• Log P: 3.5588562
• 摩尔折射率: 105.8726 cm^3
• 极化性: 40.667404 Å^3
• 极化表面积: 18.51 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: 2
• 质子供体: 1
• Log P: 4.37
• LOG S: -3.78
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3