3-(1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}piperidin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 444181
• 分子式: C26H43N3O3
• 平均质量: 445.63792
• 单一同位素质量: 445.33044225
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(Cc2cc(c(OC(C)C)cc2)CO)CCC1
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C26H43N3O3/c1-20(2)32-25-9-7-22(16-23(25)19-30)18-29-13-5-6-21(17-29)8-10-26(31)28(4)24-11-14-27(3)15-12-24/h7,9,16,20-21,24,30H,5-6,8,10-15,17-19H2,1-4H3
• InChIKey: WDJJYDMZQLHFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}piperidin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-(1-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}piperidin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.671675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6123595
• LogD (pH = 7.4): -0.12743823
• Log P: 2.2144547
• 摩尔折射率: 131.5949 cm^3
• 极化性: 51.252518 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.09
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8