1-cyclopropyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 565657
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: N1(CC(C(=O)N(CC2CCN(CC2)CCOC)C)CCC1=O)C1CC1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C1CCC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C19H33N3O3/c1-20(13-15-7-9-21(10-8-15)11-12-25-2)19(24)16-3-6-18(23)22(14-16)17-4-5-17/h15-17H,3-14H2,1-2H3
• InChIKey: GZPINOMMZWWILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.092072
• LogD (pH = 7.4): -1.427353
• Log P: 0.013692827
• 摩尔折射率: 97.9809 cm^3
• 极化性: 38.18652 Å^3
• 极化表面积: 53.09 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: 0.41
• LOG S: 0.06
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6