1-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 838639
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CCC(Cn2cncc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cncc1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H32N4O/c1-16(2)22-8-3-17(4-9-22)13-19(24)23-10-5-18(6-11-23)14-21-12-7-20-15-21/h7,12,15-18H,3-6,8-11,13-14H2,1-2H3
• InChIKey: VUKSHBZAVLEOKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(1-isopropylpiperidin-4-yl)ethanone
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(1-isopropyl-4-piperidinyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6259632
• LogD (pH = 7.4): -0.751637
• Log P: 1.2413634
• 摩尔折射率: 97.9186 cm^3
• 极化性: 37.80371 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5