3-methyl-1-(1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}piperidin-4-yl)butan-1-ol

• ChemBase编号: 612820
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(Cc2cc(CN3CCOCC3)ccc2)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1cccc(c1)CN1CCOCC1)O)C
• InChI: InChI=1S/C22H36N2O2/c1-18(2)14-22(25)21-6-8-23(9-7-21)16-19-4-3-5-20(15-19)17-24-10-12-26-13-11-24/h3-5,15,18,21-22,25H,6-14,16-17H2,1-2H3
• InChIKey: CDURCNRYHAVQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}piperidin-4-yl)butan-1-ol
• IUPAC传统名: 3-methyl-1-(1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}piperidin-4-yl)butan-1-ol
• 别名: 3-methyl-1-{1-[3-(4-morpholinylmethyl)benzyl]-4-piperidinyl}-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0893941
• LogD (pH = 7.4): 1.6390219
• Log P: 3.0868845
• 摩尔折射率: 108.8526 cm^3
• 极化性: 42.711376 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.79
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7