1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 735651
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2CCN(CCC2)C)CC1)CC1CCC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H35N5O/c1-23-9-3-10-24(15-14-23)17-20(27)25-11-6-19(7-12-25)21-22-8-13-26(21)16-18-4-2-5-18/h8,13,18-19H,2-7,9-12,14-17H2,1H3
• InChIKey: POPGSZLUDNMJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 1-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.770906
• LogD (pH = 7.4): -0.38017252
• Log P: 0.9387605
• 摩尔折射率: 109.2352 cm^3
• 极化性: 42.28369 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5