N,N-dimethyl-3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase编号: 619367
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)N(C)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCOCC1)N(C)C
• InChI: InChI=1S/C16H28N6O2/c1-19(2)16(23)22-6-4-5-13(11-22)15-18-17-14(20(15)3)12-21-7-9-24-10-8-21/h13H,4-12H2,1-3H3
• InChIKey: ZCBHQJNBLVHDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.046037
• LogD (pH = 7.4): -0.9805404
• Log P: -0.9796381
• 摩尔折射率: 93.8242 cm^3
• 极化性: 35.10907 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.04
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 3