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

• ChemBase编号: 353420
• 分子式: C21H40N6O
• 平均质量: 392.5819
• 单一同位素质量: 392.32635993
• SMILES: n1(c(nnc1C1CCN(CC(CN2CCOCC2)(C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1CN(C)C)C1CCN(CC1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C21H40N6O/c1-6-27-19(15-24(4)5)22-23-20(27)18-7-9-25(10-8-18)16-21(2,3)17-26-11-13-28-14-12-26/h18H,6-17H2,1-5H3
• InChIKey: XZODNQMIGZYRJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-ethyl-5-{1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.131117
• LogD (pH = 7.4): -1.0442266
• Log P: 0.93084085
• 摩尔折射率: 117.6293 cm^3
• 极化性: 44.90635 Å^3
• 极化表面积: 49.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.27
• 极化表面积: 49.66 Å^2
• 可自由旋转的化学键: 8