(3-{2-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 533898
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C21H30N4O2/c1-23(2)11-5-12-24-15-10-22-20(24)17-8-13-25(14-9-17)21(26)18-6-4-7-19(16-18)27-3/h4,6-7,10,15-17H,5,8-9,11-14H2,1-3H3
• InChIKey: KHTPAYBXRYMTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(3-methoxybenzoyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(3-methoxybenzoyl)-4-piperidinyl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4068363
• LogD (pH = 7.4): -0.58144504
• Log P: 1.6901442
• 摩尔折射率: 108.3659 cm^3
• 极化性: 41.216454 Å^3
• 极化表面积: 50.6 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: 1.51
• LOG S: -3.19
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7