[3-(cyclopropylmethyl)-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]piperidin-3-yl]methanol

• ChemBase编号: 368436
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: n1n(cc(c1)C)CCCN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)CCCn1ncc(c1)C)CC1CC1
• InChI: InChI=1S/C17H29N3O/c1-15-11-18-20(12-15)9-3-8-19-7-2-6-17(13-19,14-21)10-16-4-5-16/h11-12,16,21H,2-10,13-14H2,1H3
• InChIKey: SOZIQSBFXYBKTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3833224
• LogD (pH = 7.4): -0.15207253
• Log P: 2.0181308
• 摩尔折射率: 97.6219 cm^3
• 极化性: 33.44829 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.44
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7