N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 711909
• 分子式: C26H41N3O3
• 平均质量: 443.62204
• 单一同位素质量: 443.31479219
• SMILES: C(=O)(N(CC1OCCOC1)C)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(N(CC1COCCO1)C)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C26H41N3O3/c1-27(20-25-21-31-18-19-32-25)26(30)23-9-16-29(17-10-23)24-11-14-28(15-12-24)13-5-8-22-6-3-2-4-7-22/h2-4,6-7,23-25H,5,8-21H2,1H3
• InChIKey: OWQSQBVDOOEHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2831702
• LogD (pH = 7.4): -0.732165
• Log P: 2.1824899
• 摩尔折射率: 129.1935 cm^3
• 极化性: 50.54478 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.76
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8