1-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one

• ChemBase编号: 315808
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CCC(Cn2cncc2)CC1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C18H30N4O/c1-20-9-2-3-16(13-20)4-5-18(23)22-10-6-17(7-11-22)14-21-12-8-19-15-21/h8,12,15-17H,2-7,9-11,13-14H2,1H3
• InChIKey: XQODBMQKDMJXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• 别名: 3-{3-[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-3-oxopropyl}-1-methylpiperidine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7858062
• LogD (pH = 7.4): -0.77253723
• Log P: 0.9905028
• 摩尔折射率: 93.2752 cm^3
• 极化性: 35.961792 Å^3
• 极化表面积: 41.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.63
• 极化表面积: 41.37 Å^2