1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 480424
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)CCCn2ncnc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C19H27N5O3/c1-26-17-8-7-15(11-18(17)27-2)22-16-5-3-9-23(12-16)19(25)6-4-10-24-14-20-13-21-24/h7-8,11,13-14,16,22H,3-6,9-10,12H2,1-2H3
• InChIKey: JKCJLLWQCOCZAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: N-(3,4-dimethoxyphenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.61245435
• LogD (pH = 7.4): 0.7807433
• Log P: 0.783374
• 摩尔折射率: 115.7105 cm^3
• 极化性: 39.108402 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 1.52
• LOG S: -3.21
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6