1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 696138
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc2c(c1)OCO2)NC1CC1
• InChI: InChI=1S/C22H31N3O3/c26-22(23-18-4-5-18)17-2-1-9-25(14-17)19-7-10-24(11-8-19)13-16-3-6-20-21(12-16)28-15-27-20/h3,6,12,17-19H,1-2,4-5,7-11,13-15H2,(H,23,26)
• InChIKey: KMXMIAOWADINNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.892464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7954774
• LogD (pH = 7.4): -0.98065627
• Log P: 1.6759983
• 摩尔折射率: 107.9767 cm^3
• 极化性: 42.48779 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: 1.85
• LOG S: -3.59
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5