1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-methyl-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 834131
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(CN2CCCC2)C)CC1)CC1CC1
• Canonical SMILES: O=C(C(CN1CCCC1)C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H32N4O/c1-16(14-22-9-2-3-10-22)20(25)23-11-6-18(7-12-23)19-21-8-13-24(19)15-17-4-5-17/h8,13,16-18H,2-7,9-12,14-15H2,1H3
• InChIKey: WPJJAGOVIBEUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-methyl-3-(1-pyrrolidinyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3383927
• LogD (pH = 7.4): -0.5850171
• Log P: 1.772909
• 摩尔折射率: 100.5336 cm^3
• 极化性: 38.914856 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.39
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6