N-cyclopropyl-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 535588
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(NC1CC1)C1CCN(C2CCN(Cc3cc4c(OCCO4)cc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccc2c(c1)OCCO2)NC1CC1
• InChI: InChI=1S/C23H33N3O3/c27-23(24-19-2-3-19)18-5-11-26(12-6-18)20-7-9-25(10-8-20)16-17-1-4-21-22(15-17)29-14-13-28-21/h1,4,15,18-20H,2-3,5-14,16H2,(H,24,27)
• InChIKey: LNITVMAGSWPIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0606225
• LogD (pH = 7.4): -1.089122
• Log P: 1.4099898
• 摩尔折射率: 113.3212 cm^3
• 极化性: 44.331184 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.51
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5