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

• ChemBase编号: 367213
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: n1c(cc([nH]1)CN1CC(CO)(CCC1)CCCOC)C1CC1
• Canonical SMILES: COCCCC1(CO)CCCN(C1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H29N3O2/c1-22-9-3-7-17(13-21)6-2-8-20(12-17)11-15-10-16(19-18-15)14-4-5-14/h10,14,21H,2-9,11-13H2,1H3,(H,18,19)
• InChIKey: KFVYSXPYQDDOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• 别名: [1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.356829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6614966
• LogD (pH = 7.4): 1.0244007
• Log P: 1.458148
• 摩尔折射率: 88.8246 cm^3
• 极化性: 34.215557 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.23
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8