N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-4-(piperidin-3-yl)benzamide

• ChemBase编号: 481135
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(N(C1CCN(CC1)C)CCCOC)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COCCCN(C(=O)c1ccc(cc1)C1CCCNC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H35N3O2/c1-24-14-10-21(11-15-24)25(13-4-16-27-2)22(26)19-8-6-18(7-9-19)20-5-3-12-23-17-20/h6-9,20-21,23H,3-5,10-17H2,1-2H3
• InChIKey: VGOWVOHXSOJNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-4-(piperidin-3-yl)benzamide
• 别名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5590806
• LogD (pH = 7.4): -2.0879767
• Log P: 1.4940473
• 摩尔折射率: 111.6338 cm^3
• 极化性: 42.994568 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.28
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7