(3E)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}hex-3-en-1-one

• ChemBase编号: 340553
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)C/C=C/CC)CC1)CN1CCOCC1)C
• Canonical SMILES: CC/C=C/CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-3-4-5-6-18(25)24-9-7-16(8-10-24)19-21-20-17(22(19)2)15-23-11-13-26-14-12-23/h4-5,16H,3,6-15H2,1-2H3/b5-4+
• InChIKey: JEAZKBQCZLHMIU-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}hex-3-en-1-one
• IUPAC传统名: (3E)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}hex-3-en-1-one
• 别名: 4-[(5-{1-[(3E)-hex-3-enoyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35639927
• LogD (pH = 7.4): 0.42206326
• Log P: 0.42296803
• 摩尔折射率: 105.0546 cm^3
• 极化性: 39.223946 Å^3
• 极化表面积: 63.49 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: 1.46
• LOG S: -3.08
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6