1-[3-(morpholin-4-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 371527
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC(N2CCOCC2)CCC1
• Canonical SMILES: COc1cc(CC(=O)N2CCCC(C2)N2CCOCC2)cc(c1OC)OC
• InChI: InChI=1S/C20H30N2O5/c1-24-17-11-15(12-18(25-2)20(17)26-3)13-19(23)22-6-4-5-16(14-22)21-7-9-27-10-8-21/h11-12,16H,4-10,13-14H2,1-3H3
• InChIKey: HGNLNHOORLTZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(morpholin-4-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 4-{1-[(3,4,5-trimethoxyphenyl)acetyl]-3-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.33516422
• LogD (pH = 7.4): 0.93318146
• Log P: 1.0440984
• 摩尔折射率: 102.6756 cm^3
• 极化性: 40.132423 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -0.81
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 3