1-(naphthalene-1-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 731526
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)CCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1cccc2c1cccc2)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H26N2O2/c24-20(19-10-5-8-17-7-1-2-9-18(17)19)23-14-6-11-21(25,16-23)15-22-12-3-4-13-22/h1-2,5,7-10,25H,3-4,6,11-16H2
• InChIKey: AAHLLDBGMJBWEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalene-1-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(naphthalene-1-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(1-naphthoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9395888
• LogD (pH = 7.4): 0.49137515
• Log P: 2.3843882
• 摩尔折射率: 100.3332 cm^3
• 极化性: 39.797768 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.53
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3