N-[2-(dimethylamino)ethyl]-3-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)-N-methylbenzamide

• ChemBase编号: 696730
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(n(ccn1)CC)CN1CCC(Oc2cc(C(=O)N(CCN(C)C)C)ccc2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)Oc1cccc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C23H35N5O2/c1-5-28-14-11-24-22(28)18-27-12-9-20(10-13-27)30-21-8-6-7-19(17-21)23(29)26(4)16-15-25(2)3/h6-8,11,14,17,20H,5,9-10,12-13,15-16,18H2,1-4H3
• InChIKey: TZSNIENNUAIYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)-N-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-({1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}oxy)-N-methylbenzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}oxy)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7214367
• LogD (pH = 7.4): 0.20764168
• Log P: 1.4186713
• 摩尔折射率: 121.4029 cm^3
• 极化性: 46.425697 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.18
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7