N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 352665
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: N1(CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1)C(CCC(=C)C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(CCC(=C)C)C)C(=O)NCCN(C)C
• InChI: InChI=1S/C24H39N3O3/c1-18(2)7-8-19(3)27-14-11-21(12-15-27)30-23-17-20(9-10-22(23)29-6)24(28)25-13-16-26(4)5/h9-10,17,19,21H,1,7-8,11-16H2,2-6H3,(H,25,28)
• InChIKey: UHCUPEOBSABLPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{[1-(1,4-dimethyl-4-penten-1-yl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.692816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3552446
• LogD (pH = 7.4): -0.27757272
• Log P: 2.9020863
• 摩尔折射率: 123.6492 cm^3
• 极化性: 47.905087 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.19
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9