1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 384712
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H30N4O/c1-20-17(15-5-6-15)16(11-19-20)12-22-10-4-7-18(23,14-22)13-21-8-2-3-9-21/h11,15,23H,2-10,12-14H2,1H3
• InChIKey: XVXTUYFTZGQTAG-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-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.041026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.765954
• LogD (pH = 7.4): -1.5180074
• Log P: 1.0895065
• 摩尔折射率: 104.8004 cm^3
• 极化性: 36.08103 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.74
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5