1-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 831188
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC(Oc2c(OC)cccc2)CC1)C)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H29N3O3/c1-15-18(16(2)23(3)22-15)9-10-21(25)24-13-11-17(12-14-24)27-20-8-6-5-7-19(20)26-4/h5-8,17H,9-14H2,1-4H3
• InChIKey: ZMLWBNUONKYLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 4-(2-methoxyphenoxy)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9467834
• LogD (pH = 7.4): 1.9492719
• Log P: 1.9493037
• 摩尔折射率: 116.6742 cm^3
• 极化性: 40.42592 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.32
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6