1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 417916
• 分子式: C25H32N6O
• 平均质量: 432.56118
• 单一同位素质量: 432.26375967
• SMILES: N1(C(=O)CCn2ncnc2)CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CCn1cncn1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H32N6O/c1-29(18-22-7-12-26-13-8-22)24(17-21-5-3-2-4-6-21)23-9-14-30(15-10-23)25(32)11-16-31-20-27-19-28-31/h2-8,12-13,19-20,23-24H,9-11,14-18H2,1H3
• InChIKey: UGLOSIBBSLTDQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: N-methyl-2-phenyl-N-(4-pyridinylmethyl)-1-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2785614
• LogD (pH = 7.4): -0.08920367
• Log P: 2.1371007
• 摩尔折射率: 138.2977 cm^3
• 极化性: 48.57019 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.54
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 9