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

• ChemBase编号: 574117
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCCN3C(CO)CCCC3)ccc2)CC1)C1CC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H35N3O4/c28-17-20-5-1-2-12-26(20)15-11-25-23(29)19-4-3-6-22(16-19)31-21-9-13-27(14-10-21)24(30)18-7-8-18/h3-4,6,16,18,20-21,28H,1-2,5,7-15,17H2,(H,25,29)
• InChIKey: VJDRNPHZNDADCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.471463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3458451
• LogD (pH = 7.4): 0.42245284
• Log P: 1.1620634
• 摩尔折射率: 119.7414 cm^3
• 极化性: 46.324257 Å^3
• 极化表面积: 82.11 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: 1.01
• LOG S: -3.5
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8