N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 415514
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1[nH]c2c(c1CCC(=O)NC1CN(Cc3ncccc3)CCC1)CCCC2
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccn1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H29N5O/c27-21(11-10-20-18-8-1-2-9-19(18)24-25-20)23-17-7-5-13-26(15-17)14-16-6-3-4-12-22-16/h3-4,6,12,17H,1-2,5,7-11,13-15H2,(H,23,27)(H,24,25)
• InChIKey: SJROYTRZSKBHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[1-(2-pyridinylmethyl)-3-piperidinyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.151436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64145666
• LogD (pH = 7.4): 1.8461835
• Log P: 1.9392257
• 摩尔折射率: 106.6266 cm^3
• 极化性: 40.88758 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -1.85
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6