1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 743265
• 分子式: C18H34N4O2
• 平均质量: 338.48816
• 单一同位素质量: 338.26817635
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C18H34N4O2/c1-19-6-2-7-20(9-8-19)15-18(24)22-11-10-21(13-16-3-4-16)17(14-22)5-12-23/h16-17,23H,2-15H2,1H3
• InChIKey: ZQKDSLLJEZMVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 2-{1-(cyclopropylmethyl)-4-[(4-methyl-1,4-diazepan-1-yl)acetyl]piperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.0426087
• LogD (pH = 7.4): -2.5750673
• Log P: -0.7270367
• 摩尔折射率: 97.4238 cm^3
• 极化性: 38.10367 Å^3
• 极化表面积: 50.26 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: 0.75
• LOG S: -2.31
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 6