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

• ChemBase编号: 668414
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1(ncc(c1)C)CC1CCN(C(=O)CCC2CN(CCC2)C)CC1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C19H32N4O/c1-16-12-20-23(13-16)15-18-7-10-22(11-8-18)19(24)6-5-17-4-3-9-21(2)14-17/h12-13,17-18H,3-11,14-15H2,1-2H3
• InChIKey: IMTMSTQSIDDOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-1-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}propan-1-one
• 别名: 1-methyl-3-(3-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}-3-oxopropyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4172262
• LogD (pH = 7.4): 0.13195986
• Log P: 1.8265781
• 摩尔折射率: 109.3683 cm^3
• 极化性: 37.719955 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: 2.13
• LOG S: -3.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5