N-cyclopropyl-N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 358443
• 分子式: C30H34FN3O2
• 平均质量: 487.6082632
• 单一同位素质量: 487.26350556
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2cc(c(cc2)F)OC)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C30H34FN3O2/c1-36-29-20-23(10-13-26(29)31)21-33-17-14-24(15-18-33)28(19-22-7-3-2-4-8-22)34(25-11-12-25)30(35)27-9-5-6-16-32-27/h2-10,13,16,20,24-25,28H,11-12,14-15,17-19,21H2,1H3
• InChIKey: DXOAYBFMMSDSPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{1-[1-(4-fluoro-3-methoxybenzyl)-4-piperidinyl]-2-phenylethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.787647
• LogD (pH = 7.4): 4.5405736
• Log P: 5.174793
• 摩尔折射率: 140.2112 cm^3
• 极化性: 53.946712 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.53
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8