4-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)oxane-4-carbonitrile

• ChemBase编号: 650422
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)C2(C#N)CCOCC2)CCC1)C
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C18H28N6O2/c1-22(2)12-15-20-21-16(23(15)3)14-5-4-8-24(11-14)17(25)18(13-19)6-9-26-10-7-18/h14H,4-12H2,1-3H3
• InChIKey: RMRNPESPRDMQCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)oxane-4-carbonitrile
• IUPAC传统名: 4-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)oxane-4-carbonitrile
• 别名: 4-[(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6859361
• LogD (pH = 7.4): -0.6994697
• Log P: -0.64828265
• 摩尔折射率: 100.2278 cm^3
• 极化性: 37.49906 Å^3
• 极化表面积: 87.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.88
• 极化表面积: 87.28 Å^2
• 可自由旋转的化学键: 4