1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 349083
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)C(=O)CCCn1ncnc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)CCCn1ncnc1)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)14-17-8-10-18(11-9-17)19-6-3-4-13-25(19)20(26)7-5-12-24-16-21-15-22-24/h8-11,15-16,19H,3-7,12-14H2,1-2H3
• InChIKey: PWFQXTBQMOKZJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: N,N-dimethyl-1-(4-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2225462
• LogD (pH = 7.4): 0.40794602
• Log P: 1.9346561
• 摩尔折射率: 116.2576 cm^3
• 极化性: 39.944847 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7