1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase编号: 447552
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CN2c3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)CN1CCc2c1cccc2
• InChI: InChI=1S/C22H28N4O/c27-21(16-24-12-9-18-4-1-2-6-20(18)24)25-11-3-5-19(15-25)22-23-10-13-26(22)14-17-7-8-17/h1-2,4,6,10,13,17,19H,3,5,7-9,11-12,14-16H2
• InChIKey: YTQVEGASFCFKNM-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-(2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(2,3-dihydroindol-1-yl)ethanone
• 别名: 1-(2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)indoline

理论计算性质

JChem

• Acid pKa: 18.572369
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0073895
• LogD (pH = 7.4): 2.645245
• Log P: 2.6740286
• 摩尔折射率: 107.3728 cm^3
• 极化性: 40.677887 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: 2
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.97
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5