1-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-4-(piperidin-1-yl)butan-1-one

• ChemBase编号: 597140
• 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)CCCN2CCCCC2)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)CCCN1CCCCC1
• InChI: InChI=1S/C19H32N4O/c1-17-14-20-23(15-17)16-18-7-12-22(13-8-18)19(24)6-5-11-21-9-3-2-4-10-21/h14-15,18H,2-13,16H2,1H3
• InChIKey: WSGYUJUZCGCZGC-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}-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}-4-(piperidin-1-yl)butan-1-one
• 别名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[4-(1-piperidinyl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4567055
• LogD (pH = 7.4): -0.0859229
• Log P: 1.8963671
• 摩尔折射率: 109.5683 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6