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

• ChemBase编号: 656694
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C17H23N5O/c1-20(2)16-5-4-15(12-18-16)17(23)21-10-6-14(7-11-21)13-22-9-3-8-19-22/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3
• InChIKey: YJEJEQJXDNTDPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -3.98

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3536966
• LogD (pH = 7.4): 1.452974
• Log P: 1.4544104
• 摩尔折射率: 102.7574 cm^3
• 极化性: 33.733444 Å^3
• 极化表面积: 54.26 Å^2