N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 678141
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1(nc(cc1C)C)CC(NC1CCN(Cc2cnccc2)CC1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H29N5/c1-15-11-17(3)24(22-15)13-16(2)21-19-6-9-23(10-7-19)14-18-5-4-8-20-12-18/h4-5,8,11-12,16,19,21H,6-7,9-10,13-14H2,1-3H3
• InChIKey: ICQVQMZHSROJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1-(pyridin-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1086934
• LogD (pH = 7.4): -1.4068713
• Log P: 1.3178158
• 摩尔折射率: 109.7526 cm^3
• 极化性: 38.182556 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -0.24
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6