1-(4-tert-butylbenzoyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 405641
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1ccc(cc1)C(C)(C)C)Cc1ccncc1
• InChI: InChI=1S/C24H33N3O/c1-5-26(17-19-12-14-25-15-13-19)22-7-6-16-27(18-22)23(28)20-8-10-21(11-9-20)24(2,3)4/h8-15,22H,5-7,16-18H2,1-4H3
• InChIKey: NWXSHLOVLPCTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylbenzoyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-(4-tert-butylbenzoyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: 1-(4-tert-butylbenzoyl)-N-ethyl-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): 1.2767503
• LogD (pH = 7.4): 3.0264695
• Log P: 4.164112
• 摩尔折射率: 116.0303 cm^3
• 极化性: 44.693542 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.42
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5