N-(2-methoxyethyl)-N-methyl-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 459974
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N(CCOC)C)cc1
• Canonical SMILES: COCCN(c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1)C
• InChI: InChI=1S/C19H27N5O2/c1-22(12-13-26-2)18-5-4-17(14-20-18)19(25)23-10-6-16(7-11-23)15-24-9-3-8-21-24/h3-5,8-9,14,16H,6-7,10-13,15H2,1-2H3
• InChIKey: UBFVTEONCWDACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(2-methoxyethyl)-N-methyl-5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3177958
• LogD (pH = 7.4): 1.4061743
• Log P: 1.4074349
• 摩尔折射率: 113.8009 cm^3
• 极化性: 38.11763 Å^3
• 极化表面积: 63.49 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: 0.85
• LOG S: -3.88
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6