N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylpyridine-2-carboxamide

• ChemBase编号: 511399
• 分子式: C29H37N3O
• 平均质量: 443.62358
• 单一同位素质量: 443.29366282
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(CC2CC=CCC2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)CC1CCC=CC1)Cc1ccccc1)C1CC1)c1ccccn1
• InChI: InChI=1S/C29H37N3O/c33-29(27-13-7-8-18-30-27)32(26-14-15-26)28(21-23-9-3-1-4-10-23)25-16-19-31(20-17-25)22-24-11-5-2-6-12-24/h1-5,7-10,13,18,24-26,28H,6,11-12,14-17,19-22H2
• InChIKey: YKEKAGAVKIKMBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7499534
• LogD (pH = 7.4): 2.5854108
• Log P: 5.2176504
• 摩尔折射率: 135.7806 cm^3
• 极化性: 52.30327 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8