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

• ChemBase编号: 593648
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H29N3O2/c1-27-20-6-2-4-17(14-20)9-10-21(26)24-12-3-5-19(16-24)22-23-11-13-25(22)15-18-7-8-18/h2,4,6,11,13-14,18-19H,3,5,7-10,12,15-16H2,1H3
• InChIKey: HIRNJSIFOOQKHB-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-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(3-methoxyphenyl)propan-1-one
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(3-methoxyphenyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3061192
• LogD (pH = 7.4): 2.943975
• Log P: 2.9727588
• 摩尔折射率: 105.9218 cm^3
• 极化性: 41.019764 Å^3
• 极化表面积: 47.36 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: 2.95
• LOG S: -4.4
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7