5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-methyl-N-(pyridin-2-ylmethyl)pyridin-2-amine

• ChemBase编号: 539602
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: N1(C(=O)c2cnc(N(Cc3ncccc3)C)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1ccccn1)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C22H26N6O/c1-26(16-20-6-2-3-9-24-20)21-8-7-19(13-25-21)22(29)28-11-4-5-18(15-28)14-27-12-10-23-17-27/h2-3,6-10,12-13,17-18H,4-5,11,14-16H2,1H3
• InChIKey: WQBSWKSWHFRLBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-methyl-N-(pyridin-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-methyl-N-(pyridin-2-ylmethyl)pyridin-2-amine
• 别名: 5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-N-methyl-N-(2-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1292243
• LogD (pH = 7.4): 1.6918321
• Log P: 1.7615858
• 摩尔折射率: 113.5402 cm^3
• 极化性: 42.507187 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -4.22
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6