N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 465500
• 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)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C
• InChI: InChI=1S/C22H35N3O4/c1-24-12-8-19(9-13-24)29-20-7-6-17(15-21(20)28-2)22(27)23-10-14-25-11-4-3-5-18(25)16-26/h6-7,15,18-19,26H,3-5,8-14,16H2,1-2H3,(H,23,27)
• InChIKey: XLFKKGHMTCMRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.548887
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.338035
• LogD (pH = 7.4): -0.8104589
• Log P: 0.99770147
• 摩尔折射率: 114.5342 cm^3
• 极化性: 44.3577 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: 1.65
• LOG S: -2.43
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 7