1-{1-[3-(1-methylcyclopropyl)propanoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 436487
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(C(=O)CCC2(CC2)C)CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)CCC1(C)CC1)NCC1CCCO1
• InChI: InChI=1S/C23H39N3O3/c1-23(10-11-23)9-4-21(27)26-14-7-19(8-15-26)25-12-5-18(6-13-25)22(28)24-17-20-3-2-16-29-20/h18-20H,2-17H2,1H3,(H,24,28)
• InChIKey: RYEWQGDWYGIJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(1-methylcyclopropyl)propanoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[3-(1-methylcyclopropyl)propanoyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[3-(1-methylcyclopropyl)propanoyl]-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.849002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2441714
• LogD (pH = 7.4): -0.787356
• Log P: 1.0653166
• 摩尔折射率: 114.1163 cm^3
• 极化性: 44.816505 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.42
• LOG S: -3.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7