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

• ChemBase编号: 730758
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: c1(nnn(c1)CC1CCN(C(=O)C2(CCNCC2)C)CC1)C(N)(C)C
• Canonical SMILES: O=C(C1(C)CCNCC1)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C18H32N6O/c1-17(2,19)15-13-24(22-21-15)12-14-4-10-23(11-5-14)16(25)18(3)6-8-20-9-7-18/h13-14,20H,4-12,19H2,1-3H3
• InChIKey: NRYLIHMYQQNLBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(4-methylpiperidine-4-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{[1-(4-methylpiperidine-4-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-[1-({1-[(4-methylpiperidin-4-yl)carbonyl]piperidin-4-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: 2
• LogD (pH = 5.5): -5.4417405
• LogD (pH = 7.4): -3.3587406
• Log P: 0.6028939
• 摩尔折射率: 109.9497 cm^3
• 极化性: 38.44808 Å^3
• 极化表面积: 89.07 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: 2
• Log P: -1.46
• LOG S: -1.8
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4