N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylpyridine-2-carboxamide

• ChemBase编号: 482877
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2cc3c(OCO3)cc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1ccccc1)C1CC1)c1ccccn1
• InChI: InChI=1S/C30H33N3O3/c34-30(26-8-4-5-15-31-26)33(25-10-11-25)27(18-22-6-2-1-3-7-22)24-13-16-32(17-14-24)20-23-9-12-28-29(19-23)36-21-35-28/h1-9,12,15,19,24-25,27H,10-11,13-14,16-18,20-21H2
• InChIKey: FTHJERAKGAVBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylpyridine-2-carboxamide
• IUPAC传统名: N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylpyridine-2-carboxamide
• 别名: N-{1-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N-cyclopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.194787
• LogD (pH = 7.4): 3.9688
• Log P: 4.8129954
• 摩尔折射率: 139.2985 cm^3
• 极化性: 54.246487 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: 3.76
• LOG S: -3.55
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8