N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 568161
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(CCC(=O)NCc2cc3c(OCCCO3)cc2)CCCC1)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCCCO2)CCC1CCCCN1C
• InChI: InChI=1S/C19H28N2O3/c1-21-10-3-2-5-16(21)7-9-19(22)20-14-15-6-8-17-18(13-15)24-12-4-11-23-17/h6,8,13,16H,2-5,7,9-12,14H2,1H3,(H,20,22)
• InChIKey: CULBNQKXJSYVSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.511926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5694433
• LogD (pH = 7.4): -0.29228202
• Log P: 1.8182588
• 摩尔折射率: 94.4936 cm^3
• 极化性: 36.89492 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.47
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5