4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidine

• ChemBase编号: 358575
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C23H29N3O2/c1-28-21-14-19-4-2-3-18(19)13-20(21)23(27)25-10-7-17(8-11-25)22-24-9-12-26(22)15-16-5-6-16/h9,12-14,16-17H,2-8,10-11,15H2,1H3
• InChIKey: YAQGYXZJRUOGOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7194505
• LogD (pH = 7.4): 3.3692853
• Log P: 3.3998027
• 摩尔折射率: 110.3046 cm^3
• 极化性: 41.761566 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.42
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5