4-(4-{[2-(2,4-dimethoxyphenyl)ethyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 346595
• 分子式: C28H40N4O4
• 平均质量: 496.6416
• 单一同位素质量: 496.30495578
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(CC1)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C28H40N4O4/c1-34-26-8-5-22(27(21-26)35-2)9-12-29-24-10-14-32(15-11-24)25-6-3-23(4-7-25)28(33)30-13-16-31-17-19-36-20-18-31/h3-8,21,24,29H,9-20H2,1-2H3,(H,30,33)
• InChIKey: ZLWPURXTVGBKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(2,4-dimethoxyphenyl)ethyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{[2-(2,4-dimethoxyphenyl)ethyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-(4-{[2-(2,4-dimethoxyphenyl)ethyl]amino}-1-piperidinyl)-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.612442
• LogD (pH = 7.4): -0.23877577
• Log P: 2.2973
• 摩尔折射率: 144.0057 cm^3
• 极化性: 55.079655 Å^3
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.07
• LOG S: -3.98
• 极化表面积: 75.3 Å^2
• 可自由旋转的化学键: 9