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

• ChemBase编号: 434272
• 分子式: C17H33N3O3
• 平均质量: 327.46222
• 单一同位素质量: 327.25219193
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C17H33N3O3/c1-18-7-4-8-19(11-10-18)13-16(22)20-9-3-5-17(14-20,15-21)6-12-23-2/h21H,3-15H2,1-2H3
• InChIKey: VFMPGSQCXUQQPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8252506
• LogD (pH = 7.4): -2.0851386
• Log P: -0.8207732
• 摩尔折射率: 92.6711 cm^3
• 极化性: 36.162567 Å^3
• 极化表面积: 56.25 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: -0.16
• LOG S: -2.76
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6