N-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 655418
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(c(n(nc1)C)C1CC1)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cnn(c1C1CC1)C)Cc1ccncc1
• InChI: InChI=1S/C20H29N5/c1-23-11-7-19(8-12-23)25(14-16-5-9-21-10-6-16)15-18-13-22-24(2)20(18)17-3-4-17/h5-6,9-10,13,17,19H,3-4,7-8,11-12,14-15H2,1-2H3
• InChIKey: LOLSCYQDWOJRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: N-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-N-(4-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7877944
• LogD (pH = 7.4): -0.3069324
• Log P: 1.4994401
• 摩尔折射率: 113.754 cm^3
• 极化性: 39.369347 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 1.95
• LOG S: -1.03
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6