1-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 670916
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1n(cc(c1)C)CCC(=O)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CCn1ncc(c1)C)C)C
• InChI: InChI=1S/C16H28N4O/c1-13-11-17-20(12-13)10-7-16(21)19-8-5-15(6-9-19)14(2)18(3)4/h11-12,14-15H,5-10H2,1-4H3
• InChIKey: MZEANHWQIBINMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: N,N-dimethyl-1-{1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2835822
• LogD (pH = 7.4): -1.3519983
• Log P: 1.1739147
• 摩尔折射率: 97.0901 cm^3
• 极化性: 33.003513 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5