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

• ChemBase编号: 578731
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: c1(nnn(c1)CC1CN(C(=O)C2(CCN(CC2)C)C)CCC1)C(N)(C)C
• Canonical SMILES: CN1CCC(CC1)(C)C(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C19H34N6O/c1-18(2,20)16-14-25(22-21-16)13-15-6-5-9-24(12-15)17(26)19(3)7-10-23(4)11-8-19/h14-15H,5-13,20H2,1-4H3
• InChIKey: UHTMNYFUWNNQDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(1,4-dimethylpiperidine-4-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{[1-(1,4-dimethylpiperidine-4-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-[1-({1-[(1,4-dimethylpiperidin-4-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9645257
• LogD (pH = 7.4): -1.8678666
• Log P: 1.0274986
• 摩尔折射率: 115.1456 cm^3
• 极化性: 40.367332 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.77
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4