[1-(1-cyclopentylpiperidine-4-carbonyl)-3-ethylpiperidin-3-yl]methanol

• ChemBase编号: 500860
• 分子式: C19H34N2O2
• 平均质量: 322.48546
• 单一同位素质量: 322.26202834
• SMILES: N1(C(=O)C2CCN(CC2)C2CCCC2)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H34N2O2/c1-2-19(15-22)10-5-11-21(14-19)18(23)16-8-12-20(13-9-16)17-6-3-4-7-17/h16-17,22H,2-15H2,1H3
• InChIKey: YWVOAXIMHVBXJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-cyclopentylpiperidine-4-carbonyl)-3-ethylpiperidin-3-yl]methanol
• IUPAC传统名: [1-(1-cyclopentylpiperidine-4-carbonyl)-3-ethylpiperidin-3-yl]methanol
• 别名: {1-[(1-cyclopentyl-4-piperidinyl)carbonyl]-3-ethyl-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4193794
• LogD (pH = 7.4): -0.33703914
• Log P: 2.015529
• 摩尔折射率: 93.7862 cm^3
• 极化性: 36.8905 Å^3
• 极化表面积: 43.78 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: 2.68
• LOG S: -3.84
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4