N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 435940
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(OCO3)cc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H27N3O5/c24-19-4-2-16(13-23(19)6-5-22-7-9-26-10-8-22)20(25)21-12-15-1-3-17-18(11-15)28-14-27-17/h1,3,11,16H,2,4-10,12-14H2,(H,21,25)
• InChIKey: HPBNKBHZGYQERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.144762
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.84798354
• LogD (pH = 7.4): -0.0027763362
• Log P: 0.031871513
• 摩尔折射率: 102.0335 cm^3
• 极化性: 39.961155 Å^3
• 极化表面积: 80.34 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: 1
• Log P: 0.56
• LOG S: -0.37
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6