4-[(4-methyl-5-{1-[(3E)-4-methylhex-3-en-1-yl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine

• ChemBase编号: 477610
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CC/C=C(/CC)\C)CCC1)C
• Canonical SMILES: CC/C(=C/CCN1CCCC(C1)c1nnc(n1C)CN1CCOCC1)/C
• InChI: InChI=1S/C20H35N5O/c1-4-17(2)7-5-9-24-10-6-8-18(15-24)20-22-21-19(23(20)3)16-25-11-13-26-14-12-25/h7,18H,4-6,8-16H2,1-3H3/b17-7+
• InChIKey: SPXIFPXLFHQJPN-REZTVBANSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{1-[(3E)-4-methylhex-3-en-1-yl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-methyl-5-{1-[(3E)-4-methylhex-3-en-1-yl]piperidin-3-yl}-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(4-methyl-5-{1-[(3E)-4-methylhex-3-en-1-yl]piperidin-3-yl}-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): -1.5188084
• LogD (pH = 7.4): 0.12136491
• Log P: 1.7741369
• 摩尔折射率: 109.5571 cm^3
• 极化性: 41.29664 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.88
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7