{1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 443810
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: n1c(cc([nH]1)CN1CC(CC=C)(CO)CCC1)C1CC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H25N3O/c1-2-6-16(12-20)7-3-8-19(11-16)10-14-9-15(18-17-14)13-4-5-13/h2,9,13,20H,1,3-8,10-12H2,(H,17,18)
• InChIKey: YGEPYDLFHFBCBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3709388
• LogD (pH = 7.4): 1.3692327
• Log P: 1.9477121
• 摩尔折射率: 82.1888 cm^3
• 极化性: 31.43985 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 1.92
• LOG S: -1.84
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6