2-(1-{1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 747750
• 分子式: C22H34N6O
• 平均质量: 398.54496
• 单一同位素质量: 398.27940974
• SMILES: c1(nnn(c1)C1CCN(C2CCN(c3cc(OC)ccc3)CC2)CC1)C(N)(C)C
• Canonical SMILES: COc1cccc(c1)N1CCC(CC1)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C22H34N6O/c1-22(2,23)21-16-28(25-24-21)18-9-13-26(14-10-18)17-7-11-27(12-8-17)19-5-4-6-20(15-19)29-3/h4-6,15-18H,7-14,23H2,1-3H3
• InChIKey: UXVSLSPUHPYKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: (1-{1-[1'-(3-methoxyphenyl)-1,4'-bipiperidin-4-yl]-1H-1,2,3-triazol-4-yl}-1-methylethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1401997
• LogD (pH = 7.4): -1.2840804
• Log P: 2.0160618
• 摩尔折射率: 128.3407 cm^3
• 极化性: 44.963806 Å^3
• 极化表面积: 72.44 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.21
• 极化表面积: 72.44 Å^2
• 可自由旋转的化学键: 5