N-cyclopropyl-N-(1-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 334002
• 分子式: C30H35N3O2
• 平均质量: 469.6178
• 单一同位素质量: 469.27292738
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(C/C(=C/c2occc2)/C)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C30H35N3O2/c1-23(20-27-10-7-19-35-27)22-32-17-14-25(15-18-32)29(21-24-8-3-2-4-9-24)33(26-12-13-26)30(34)28-11-5-6-16-31-28/h2-11,16,19-20,25-26,29H,12-15,17-18,21-22H2,1H3/b23-20+
• InChIKey: VFBATJXZWYBACW-BSYVCWPDSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-(1-{1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4680536
• LogD (pH = 7.4): 4.242201
• Log P: 5.103286
• 摩尔折射率: 140.5231 cm^3
• 极化性: 54.024063 Å^3
• 极化表面积: 49.58 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: 4.36
• LOG S: -4.8
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 9