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

• ChemBase编号: 501977
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2c(ccnc2)C)CCC1)C(N)(C)C
• Canonical SMILES: Cc1ccncc1C(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C18H26N6O/c1-13-6-7-20-9-15(13)17(25)23-8-4-5-14(10-23)11-24-12-16(21-22-24)18(2,3)19/h6-7,9,12,14H,4-5,8,10-11,19H2,1-3H3
• InChIKey: QHYVKFWKTGTGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{[1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-[1-({1-[(4-methylpyridin-3-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): -1.7314209
• LogD (pH = 7.4): -0.2071306
• Log P: 1.1347818
• 摩尔折射率: 108.4731 cm^3
• 极化性: 36.927547 Å^3
• 极化表面积: 89.93 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: 0.12
• LOG S: -3.11
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4