N-(3-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide

• ChemBase编号: 834918
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(NCC3Oc4c(OC3)cccc4)CC2)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C24H29N3O3/c28-24(17-8-9-17)26-19-4-3-5-20(14-19)27-12-10-18(11-13-27)25-15-21-16-29-22-6-1-2-7-23(22)30-21/h1-7,14,17-18,21,25H,8-13,15-16H2,(H,26,28)
• InChIKey: UKHVTHWEMVZLIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide
• IUPAC传统名: N-(3-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide
• 别名: N-(3-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-1-piperidinyl}phenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.94522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.02668612
• LogD (pH = 7.4): 1.2091855
• Log P: 3.1171749
• 摩尔折射率: 117.6218 cm^3
• 极化性: 45.051193 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -5.32
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6