N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridine-4-carbonyl)piperidin-3-amine

• ChemBase编号: 576576
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)c2ccncc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2ccncc2)C)ccc1OC
• InChI: InChI=1S/C22H29N3O3/c1-24(14-10-17-6-7-20(27-2)21(15-17)28-3)19-5-4-13-25(16-19)22(26)18-8-11-23-12-9-18/h6-9,11-12,15,19H,4-5,10,13-14,16H2,1-3H3
• InChIKey: UKORIUVCNZIVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridine-4-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridine-4-carbonyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-isonicotinoyl-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.91512734
• LogD (pH = 7.4): 0.7246761
• Log P: 2.2355666
• 摩尔折射率: 110.2972 cm^3
• 极化性: 42.345203 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.22
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5