(2R,6R)-6-methyl-1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 345723
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)nnn(c1)CCN1CCCCC1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1nnn(c1)CCN1CCCCC1)C
• InChI: InChI=1S/C19H29N5O/c1-3-8-17-10-7-9-16(2)24(17)19(25)18-15-23(21-20-18)14-13-22-11-5-4-6-12-22/h3,7,9,15-17H,1,4-6,8,10-14H2,2H3/t16-,17-/m1/s1
• InChIKey: WNDMYARIUOBJRH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-6-methyl-1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-2-methyl-1-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-6-methyl-1-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22861934
• LogD (pH = 7.4): 1.5060333
• Log P: 2.7136886
• 摩尔折射率: 113.0906 cm^3
• 极化性: 38.07333 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.75
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6