N-methyl-3-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-3-yl}-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 722032
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: N1(C(=O)CCc2n(ncc2)C)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)CCc1ccnn1C)C
• InChI: InChI=1S/C22H37N5O2/c1-24-15-11-19(12-16-24)25(2)21(28)8-6-18-5-4-14-27(17-18)22(29)9-7-20-10-13-23-26(20)3/h10,13,18-19H,4-9,11-12,14-17H2,1-3H3
• InChIKey: JZDFSVSZDPEPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-3-yl}-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-{1-[3-(2-methylpyrazol-3-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-methyl-N-(1-methylpiperidin-4-yl)-3-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5816743
• LogD (pH = 7.4): -0.8409979
• Log P: 0.33937618
• 摩尔折射率: 127.0648 cm^3
• 极化性: 44.5347 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.71
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7