{1-[(1-ethyl-3-methylpiperidin-3-yl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 596279
• 分子式: C15H30N2O
• 平均质量: 254.4115
• 单一同位素质量: 254.23581359
• SMILES: C1(CN2CCC(CC2)CO)(CN(CCC1)CC)C
• Canonical SMILES: OCC1CCN(CC1)CC1(C)CCCN(C1)CC
• InChI: InChI=1S/C15H30N2O/c1-3-16-8-4-7-15(2,12-16)13-17-9-5-14(11-18)6-10-17/h14,18H,3-13H2,1-2H3
• InChIKey: OLMDMUBUWKXJLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-3-methylpiperidin-3-yl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[(1-ethyl-3-methylpiperidin-3-yl)methyl]piperidin-4-yl}methanol
• 别名: {1-[(1-ethyl-3-methyl-3-piperidinyl)methyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.467191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.294862
• LogD (pH = 7.4): -1.6879617
• Log P: 1.3469529
• 摩尔折射率: 77.7922 cm^3
• 极化性: 30.58317 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -0.74
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3