N-[2-(dimethylamino)ethyl]-3-{[1-(1-ethylpiperidine-2-carbonyl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase编号: 484402
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)N(CCN(C)C)C)ccc2)CC1)C1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C25H40N4O3/c1-5-28-14-7-6-11-23(28)25(31)29-15-12-21(13-16-29)32-22-10-8-9-20(19-22)24(30)27(4)18-17-26(2)3/h8-10,19,21,23H,5-7,11-18H2,1-4H3
• InChIKey: ZLGAIWWKBCRPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{[1-(1-ethylpiperidine-2-carbonyl)piperidin-4-yl]oxy}-N-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{[1-(1-ethylpiperidine-2-carbonyl)piperidin-4-yl]oxy}-N-methylbenzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-({1-[(1-ethyl-2-piperidinyl)carbonyl]-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): -3.825548
• LogD (pH = 7.4): -0.29642174
• Log P: 1.6965408
• 摩尔折射率: 129.1993 cm^3
• 极化性: 49.788055 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -1.38
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6