[3-(cyclopropylmethyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 844410
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(CC(CC2CC2)(CO)CCC1)Cc1nc(ccc1)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc(n1)C)CC1CC1
• InChI: InChI=1S/C17H26N2O/c1-14-4-2-5-16(18-14)11-19-9-3-8-17(12-19,13-20)10-15-6-7-15/h2,4-5,15,20H,3,6-13H2,1H3
• InChIKey: NFLQMNNDAUOERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42218408
• LogD (pH = 7.4): 1.325048
• Log P: 1.9348114
• 摩尔折射率: 81.2479 cm^3
• 极化性: 32.146126 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -0.56
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5