N-cyclopropyl-N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide

• ChemBase编号: 861586
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2cc3c(OCCO3)cc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)OCCO2)Cc1ccccc1)C1CC1)c1ccccn1
• InChI: InChI=1S/C31H35N3O3/c35-31(27-8-4-5-15-32-27)34(26-10-11-26)28(20-23-6-2-1-3-7-23)25-13-16-33(17-14-25)22-24-9-12-29-30(21-24)37-19-18-36-29/h1-9,12,15,21,25-26,28H,10-11,13-14,16-20,22H2
• InChIKey: SQIUPMCAFYICEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-2-phenylethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.053764
• LogD (pH = 7.4): 3.8278673
• Log P: 4.7028947
• 摩尔折射率: 144.489 cm^3
• 极化性: 56.09245 Å^3
• 极化表面积: 54.9 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: 4.12
• LOG S: -4.25
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8