1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 409568
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Cc1cc(OC)c(c(c1)OC)OC)Cc1ccncc1
• InChI: InChI=1S/C24H33N3O4/c1-5-26(16-18-8-10-25-11-9-18)20-7-6-12-27(17-20)23(28)15-19-13-21(29-2)24(31-4)22(14-19)30-3/h8-11,13-14,20H,5-7,12,15-17H2,1-4H3
• InChIKey: VMICFKALEYMXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: N-ethyl-N-(4-pyridinylmethyl)-1-[(3,4,5-trimethoxyphenyl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7615214
• LogD (pH = 7.4): 0.9881173
• Log P: 2.1262076
• 摩尔折射率: 120.8054 cm^3
• 极化性: 46.99636 Å^3
• 极化表面积: 64.13 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: 3.49
• LOG S: -2.11
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5