N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 786105
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(OCCCO3)cc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCc1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C20H29N3O4/c1-22(2)8-9-23-14-16(5-7-19(23)24)20(25)21-13-15-4-6-17-18(12-15)27-11-3-10-26-17/h4,6,12,16H,3,5,7-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: BHLCUAHGKAURLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[2-(dimethylamino)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.324207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.654445
• LogD (pH = 7.4): -0.899131
• Log P: 0.20023076
• 摩尔折射率: 103.0149 cm^3
• 极化性: 39.964443 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.42
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6