N1,N1-dimethyl-N4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1,4-dicarboxamide

• ChemBase编号: 755823
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CCC(C(=O)NCC2Cc3c(OCC2)cccc3)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O3/c1-22(2)20(25)23-10-7-16(8-11-23)19(24)21-14-15-9-12-26-18-6-4-3-5-17(18)13-15/h3-6,15-16H,7-14H2,1-2H3,(H,21,24)
• InChIKey: RLVQCOXDMHEXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1,4-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~4~-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.719194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2121857
• LogD (pH = 7.4): 1.2121861
• Log P: 1.2121862
• 摩尔折射率: 101.002 cm^3
• 极化性: 38.888344 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.68
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3