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

• ChemBase编号: 480458
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCCN2CCCC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C22H33N3O4/c1-28-17-10-21(26)25-14-8-20(9-15-25)29-19-6-4-18(5-7-19)22(27)23-11-16-24-12-2-3-13-24/h4-7,20H,2-3,8-17H2,1H3,(H,23,27)
• InChIKey: IRTBMVLGUAWDPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.046646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1406941
• LogD (pH = 7.4): -0.37339267
• Log P: 0.6309246
• 摩尔折射率: 112.9315 cm^3
• 极化性: 43.44236 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8