1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 848189
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CN(Cc2ccncc2)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)c1nccn1CC1CC1)Cc1ccncc1
• InChI: InChI=1S/C21H29N5O/c1-24(13-18-6-8-22-9-7-18)16-20(27)25-11-2-3-19(15-25)21-23-10-12-26(21)14-17-4-5-17/h6-10,12,17,19H,2-5,11,13-16H2,1H3
• InChIKey: DFQSMWVHUZRSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: (2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)methyl(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7883137
• LogD (pH = 7.4): 1.1120753
• Log P: 1.2498207
• 摩尔折射率: 106.0204 cm^3
• 极化性: 40.96955 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.77
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7