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

• ChemBase编号: 361885
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2ccccc2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-24-19(16-25-11-13-28-14-12-25)22-23-21(24)18-7-9-26(10-8-18)20(27)15-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3
• InChIKey: FHJGWWBSRGJIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenylethanone
• 别名: 4-({4-methyl-5-[1-(phenylacetyl)piperidin-4-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): 0.518419
• LogD (pH = 7.4): 0.5840829
• Log P: 0.5849877
• 摩尔折射率: 110.23 cm^3
• 极化性: 41.68639 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.1
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5