N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 461098
• 分子式: C22H39N5O
• 平均质量: 389.57796
• 单一同位素质量: 389.31546089
• SMILES: n1(ncc(c1)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1)C(C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C22H39N5O/c1-18(2)27-17-20(14-23-27)16-26-11-5-6-19(15-26)7-8-22(28)25(4)21-9-12-24(3)13-10-21/h14,17-19,21H,5-13,15-16H2,1-4H3
• InChIKey: GNNUKLUWEMVFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: 3-{1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.006707
• LogD (pH = 7.4): -0.49208653
• Log P: 1.5673358
• 摩尔折射率: 127.2192 cm^3
• 极化性: 44.84754 Å^3
• 极化表面积: 44.61 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: 1.03
• LOG S: -2.12
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6