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

• ChemBase编号: 610594
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCn2c(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H29N5O/c1-2-18-21-8-12-23(18)11-7-19(26)24-10-3-4-17(15-24)20-22-9-13-25(20)14-16-5-6-16/h8-9,12-13,16-17H,2-7,10-11,14-15H2,1H3
• InChIKey: DPLJNNDDVJADFA-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}-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.031321418
• LogD (pH = 7.4): 1.466192
• Log P: 1.6919156
• 摩尔折射率: 101.2531 cm^3
• 极化性: 38.92598 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.91
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7