N-[3-(3-hydroxypiperidin-1-yl)propyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 620314
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)NCCCN1CC(O)CCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCCN1CCCC(C1)O
• InChI: InChI=1S/C22H35N3O4/c1-24-13-8-19(9-14-24)29-20-7-6-17(15-21(20)28-2)22(27)23-10-4-12-25-11-3-5-18(26)16-25/h6-7,15,18-19,26H,3-5,8-14,16H2,1-2H3,(H,23,27)
• InChIKey: QUWDGQCQKOHJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-hydroxypiperidin-1-yl)propyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[3-(3-hydroxypiperidin-1-yl)propyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-[3-(3-hydroxy-1-piperidinyl)propyl]-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.484965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.270765
• LogD (pH = 7.4): -1.8185382
• Log P: 0.61309254
• 摩尔折射率: 114.7986 cm^3
• 极化性: 44.35771 Å^3
• 极化表面积: 74.27 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: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.67
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 7