N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 524046
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(N[C@H](c1ncccc1C)C)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C21H27N3O/c1-15-5-4-10-23-20(15)16(2)24-21(25)19-7-3-6-18(14-19)13-17-8-11-22-12-9-17/h3-7,10,14,16-17,22H,8-9,11-13H2,1-2H3,(H,24,25)/t16-/m0/s1
• InChIKey: PHGQWOXJUSGLKE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.997889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.011858288
• LogD (pH = 7.4): 0.4923577
• Log P: 3.267654
• 摩尔折射率: 101.5237 cm^3
• 极化性: 39.08248 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -2.9
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5