2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(methylamino)ethyl]benzamide

• ChemBase编号: 398735
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)C(=O)NCCNC
• Canonical SMILES: CNCCNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H29N3O4/c1-21-9-10-22-19(24)17-13-16(26-2)5-6-18(17)27-15-7-11-23(12-8-15)20(25)14-3-4-14/h5-6,13-15,21H,3-4,7-12H2,1-2H3,(H,22,24)
• InChIKey: OSBCMBZCSJYMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(methylamino)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(methylamino)ethyl]benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-5-methoxy-N-[2-(methylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.711111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7816737
• LogD (pH = 7.4): -1.7441224
• Log P: 0.40131292
• 摩尔折射率: 102.8054 cm^3
• 极化性: 39.754395 Å^3
• 极化表面积: 79.9 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: 0.17
• LOG S: -3.39
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8