1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 438155
• 分子式: C18H35N3O3
• 平均质量: 341.4888
• 单一同位素质量: 341.267842
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C18H35N3O3/c1-19-8-5-9-20(12-11-19)14-17(23)21-10-3-6-18(15-21,16-22)7-4-13-24-2/h22H,3-16H2,1-2H3
• InChIKey: ZMUXSTOLQMIGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: {3-(3-methoxypropyl)-1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3806818
• LogD (pH = 7.4): -1.6405699
• Log P: -0.37620452
• 摩尔折射率: 97.2721 cm^3
• 极化性: 38.00163 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.03
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7