{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 767167
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnn(c1C1CC1)C)CC1CC1
• InChI: InChI=1S/C18H29N3O/c1-20-17(15-5-6-15)16(10-19-20)11-21-8-2-7-18(12-21,13-22)9-14-3-4-14/h10,14-15,22H,2-9,11-13H2,1H3
• InChIKey: NAGDMGNJLKFGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol
• 别名: {3-(cyclopropylmethyl)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0250399
• LogD (pH = 7.4): 0.68426883
• Log P: 1.9908324
• 摩尔折射率: 100.582 cm^3
• 极化性: 34.554283 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 1.98
• LOG S: -2.1
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6