1-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)-N,4-dimethylpiperidine-4-carboxamide

• ChemBase编号: 688411
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: C(=O)(C1(CCN(Cc2ccc(OCC(CN3CCCCC3)O)cc2)CC1)C)NC
• Canonical SMILES: CNC(=O)C1(C)CCN(CC1)Cc1ccc(cc1)OCC(CN1CCCCC1)O
• InChI: InChI=1S/C23H37N3O3/c1-23(22(28)24-2)10-14-26(15-11-23)16-19-6-8-21(9-7-19)29-18-20(27)17-25-12-4-3-5-13-25/h6-9,20,27H,3-5,10-18H2,1-2H3,(H,24,28)
• InChIKey: DZTVAHXJTYNMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)-N,4-dimethylpiperidine-4-carboxamide
• IUPAC传统名: 1-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)-N,4-dimethylpiperidine-4-carboxamide
• 别名: 1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)benzyl]-N,4-dimethylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.073224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.096484
• LogD (pH = 7.4): -0.72858876
• Log P: 2.0415053
• 摩尔折射率: 116.7893 cm^3
• 极化性: 45.730885 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.18
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8