3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 377185
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCNCc2cc3c(OCCCO3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCNCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H28N2O3/c1-15-4-2-9-21(14-15)19(22)7-8-20-13-16-5-6-17-18(12-16)24-11-3-10-23-17/h5-6,12,15,20H,2-4,7-11,13-14H2,1H3
• InChIKey: VMAFMXIEAJGBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3158551
• LogD (pH = 7.4): 0.21841688
• Log P: 1.6754314
• 摩尔折射率: 94.142 cm^3
• 极化性: 36.894985 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: 2.77
• LOG S: -3.99
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5