N-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 342127
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1cccc(c1)c1ccc(o1)C)Cc1ccncc1
• InChI: InChI=1S/C25H29N3O2/c1-3-27(17-20-11-13-26-14-12-20)23-8-5-15-28(18-23)25(29)22-7-4-6-21(16-22)24-10-9-19(2)30-24/h4,6-7,9-14,16,23H,3,5,8,15,17-18H2,1-2H3
• InChIKey: YTGRRAMFYYAZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-[3-(5-methyl-2-furyl)benzoyl]-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6387274
• LogD (pH = 7.4): 2.3884466
• Log P: 3.5260892
• 摩尔折射率: 120.0412 cm^3
• 极化性: 46.9897 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.17
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5